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5-(2-methylphenyl)-4-(prop-2-en-1-yl)-5H-1,2,4-triazole-3-thione

5-(2-methylphenyl)-4-(prop-2-en-1-yl)-5H-1,2,4-triazole-3-thione

CAS: 423741-70-2

Formula: C12H13N3S

SMILES: CC1=CC=CC=C1C1N=NC(=S)N1CC=C

IUPAC: 5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4,5-dihydro-3H-1,2,4-triazole-3-thione

InChI: InChI=1/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-7-5-4-6-9(10)2/h3-7,11H,1,8H2,2H3

Composition: C (62.31%), H (5.66%), N (18.17%), S (13.86%)

Molar Mass: 231.32

Atom Count: 29

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 231.083018605
Formal Charge 0
FSP3 0.25
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey KKYPOELPBUOECA-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 69.31
Topological Polar Surface Area 27.96
Polarizability 26.64
Ring Count 2
Rotatable Bond Count 3

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