N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C30H26N4OS — CID 3281126

IUPACN-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H26N4OS/c1-22-17-19-25(20-18-22)29-32-33-30(34(29)26-15-9-4-10-16-26)36-21-27(35)31-28(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,28H,21H2,1H3,(H,31,35)
InChIKeyNAZGRKRQIGRWDP-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.24
Rot. Bonds8

About N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3281126) has the molecular formula C30H26N4OS and a molecular weight of 490.63 g/mol. Its IUPAC name is N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3281126
Molecular FormulaC30H26N4OS
Molecular Weight490.63 g/mol
Exact Mass490.18
IUPAC NameN-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H26N4OS/c1-22-17-19-25(20-18-22)29-32-33-30(34(29)26-15-9-4-10-16-26)36-21-27(35)31-28(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,28H,21H2,1H3,(H,31,35)
InChIKeyNAZGRKRQIGRWDP-UHFFFAOYSA-N
XLogP6.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46269967
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7274713
N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741662
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide
CID 2202664
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7169017
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
N-(1,2-diphenylethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42741765

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3281126) is N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NAZGRKRQIGRWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4OS/c1-22-17-19-25(20-18-22)29-32-33-30(34(29)26-15-9-4-10-16-26)36-21-27(35)31-28(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,28H,21H2,1H3,(H,31,35).
What are the key properties of N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.63 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3281126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).