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81863-77-6 | 5-(((4-CHLOROPHENYL)THIO)METHYL)-4-(4-METHOXYPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE
CAS No: 81863-77-6 Catalog No: AG00567G MDL No:
Product Description
Catalog Number:
AG00567G
Chemical Name:
5-(((4-CHLOROPHENYL)THIO)METHYL)-4-(4-METHOXYPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE
CAS Number:
81863-77-6
Molecular Formula:
C16H14ClN3OS2
Molecular Weight:
363.8849
IUPAC Name:
3-[(4-chlorophenyl)sulfanylmethyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C16H14ClN3OS2/c1-21-13-6-4-12(5-7-13)20-15(18-19-16(20)22)10-23-14-8-2-11(17)3-9-14/h2-9H,10H2,1H3,(H,19,22)
InChI Key:
OWUJSDISKZCMMM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1c(CSc2ccc(cc2)Cl)n[nH]c1=S
NSC Number:
369117
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.027g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
363.878g/mol
Monoisotopic Mass:
363.027g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
94.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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