4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

C29H24N4O2S — CID 18873904

IUPAC4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESCOc1ccc(-n2c(SCc3ccc(C(=O)Nc4ccccc4)cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C29H24N4O2S/c1-35-26-18-16-25(17-19-26)33-27(22-8-4-2-5-9-22)31-32-29(33)36-20-21-12-14-23(15-13-21)28(34)30-24-10-6-3-7-11-24/h2-19H,20H2,1H3,(H,30,34)
InChIKeyLPTCWYLJWUDDQH-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.49
Rot. Bonds8

About 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (PubChem CID 18873904) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
PubChem CID18873904
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESCOc1ccc(-n2c(SCc3ccc(C(=O)Nc4ccccc4)cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C29H24N4O2S/c1-35-26-18-16-25(17-19-26)33-27(22-8-4-2-5-9-22)31-32-29(33)36-20-21-12-14-23(15-13-21)28(34)30-24-10-6-3-7-11-24/h2-19H,20H2,1H3,(H,30,34)
InChIKeyLPTCWYLJWUDDQH-UHFFFAOYSA-N
XLogP6.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 3641138
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18873950
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810469
N-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810718
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 16575563
4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide
CID 5311959
4-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3290223
(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6971545
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (CID 18873904) is 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is COc1ccc(-n2c(SCc3ccc(C(=O)Nc4ccccc4)cc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is LPTCWYLJWUDDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-35-26-18-16-25(17-19-26)33-27(22-8-4-2-5-9-22)31-32-29(33)36-20-21-12-14-23(15-13-21)28(34)30-24-10-6-3-7-11-24/h2-19H,20H2,1H3,(H,30,34).
What are the key properties of 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 492.60 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 18873904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).