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Home > Indoles and Oxindole > 899723-05-8
899723-05-8 | 4-benzyl-5-[(1H-indol-3-yl)methyl]-4H-1,2,4-triazole-3-thiol
CAS No: 899723-05-8 Catalog No: AG00J06Z MDL No:MFCD08272818
Product Description
Catalog Number:
AG00J06Z
Chemical Name:
4-benzyl-5-[(1H-indol-3-yl)methyl]-4H-1,2,4-triazole-3-thiol
CAS Number:
899723-05-8
Molecular Formula:
C18H16N4S
Molecular Weight:
320.4114
MDL Number:
MFCD08272818
IUPAC Name:
4-benzyl-3-(1H-indol-3-ylmethyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C18H16N4S/c23-18-21-20-17(22(18)12-13-6-2-1-3-7-13)10-14-11-19-16-9-5-4-8-15(14)16/h1-9,11,19H,10,12H2,(H,21,23)
InChI Key:
BDKIFTXJIQUPHX-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1Cc1ccccc1)Cc1c[nH]c2c1cccc2
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.11g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
320.414g/mol
Monoisotopic Mass:
320.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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