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

C30H25ClN4O2S — CID 2403269

IUPACN-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NC(c3ccccc3)c3ccccc3)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C30H25ClN4O2S/c1-37-24-18-16-23(17-19-24)35-29(25-14-8-9-15-26(25)31)33-34-30(35)38-20-27(36)32-28(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-19,28H,20H2,1H3,(H,32,36)
InChIKeyGYZOYVPSFYCCON-UHFFFAOYSA-N
MW541.08 g/mol
LogP6.59
Rot. Bonds9

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

N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2403269) has the molecular formula C30H25ClN4O2S and a molecular weight of 541.08 g/mol. Its IUPAC name is N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2403269
Molecular FormulaC30H25ClN4O2S
Molecular Weight541.08 g/mol
Exact Mass540.14
IUPAC NameN-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NC(c3ccccc3)c3ccccc3)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C30H25ClN4O2S/c1-37-24-18-16-23(17-19-24)35-29(25-14-8-9-15-26(25)31)33-34-30(35)38-20-27(36)32-28(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-19,28H,20H2,1H3,(H,32,36)
InChIKeyGYZOYVPSFYCCON-UHFFFAOYSA-N
XLogP6.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.08
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2609585
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2387878
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41124032
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 2392877
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2043134
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 26916451
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 112782323
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2403269) is N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NC(c3ccccc3)c3ccccc3)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GYZOYVPSFYCCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O2S/c1-37-24-18-16-23(17-19-24)35-29(25-14-8-9-15-26(25)31)33-34-30(35)38-20-27(36)32-28(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-19,28H,20H2,1H3,(H,32,36).
What are the key properties of N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 541.08 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2403269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).