3-(2-(Isopropyl)Anilino)-5-(Thiophen-2-Ylmethylthio)-1,2,4-Triazole

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Properties Simple | Detailed

Formula C16H18N4S2
IUPAC Name n-(2-isopropylphenyl)-5-(2-thienylmethylsulfanyl)-1-aza-2-azonia-4-azanidacyclopenta-2,5-dien-3-amine
Molecular Mass 330.471 g·mol−1
Heat of Formation 400.3 ± 16.7 kJ·mol−1
Dipole Moment 4.81 ± 1.08 D
Volume 393.34 Å 3
Surface Area 351.59 Å 2
HOMO Energy -8.39 ± 0.55 eV
LUMO Energy 2.49 ± eV
Point Group Symmetry C1
Synonyms
  • (2-isopropylphenyl)-[5-(2-thienylmethylthio)-2h-1,2,4-triazol-3-yl]amine
  • i96
  • n-(2-isopropylphenyl)-5-(2-thienylmethylsulfanyl)-2h-1,2,4-triazol-3-amine
  • n-(2-isopropylphenyl)-5-(2-thienylmethylthio)-2h-1,2,4-triazol-3-amine
  • n-(2-propan-2-ylphenyl)-5-(thiophen-2-ylmethylsulfanyl)-2h-1,2,4-triazol-3-amine
InChIKey QMNSHLAPQLBIGP-UHFFFAOYSA-N
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Elements H C S N