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26029-10-7 | 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(2-methylpropyl)-5-phenyl-
CAS No: 26029-10-7 Catalog No: AG002RF2 MDL No:MFCD05134110
Product Description
Catalog Number:
AG002RF2
Chemical Name:
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(2-methylpropyl)-5-phenyl-
CAS Number:
26029-10-7
Molecular Formula:
C12H15N3S
Molecular Weight:
233.3326
MDL Number:
MFCD05134110
IUPAC Name:
4-(2-methylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C12H15N3S/c1-9(2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
InChI Key:
FPKHPCNVTZTQPN-UHFFFAOYSA-N
SMILES:
CC(Cn1c(n[nH]c1=S)c1ccccc1)C
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.099g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
233.333g/mol
Monoisotopic Mass:
233.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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