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

C24H22N4O2S — CID 112781816

IUPAC2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H22N4O2S/c1-17(23(29)25-19-11-7-4-8-12-19)31-24-27-26-22(18-9-5-3-6-10-18)28(24)20-13-15-21(30-2)16-14-20/h3-17H,1-2H3,(H,25,29)
InChIKeyNZGJAGLYQAAJSU-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.06
Rot. Bonds7

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

2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 112781816) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID112781816
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)Nc3ccccc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H22N4O2S/c1-17(23(29)25-19-11-7-4-8-12-19)31-24-27-26-22(18-9-5-3-6-10-18)28(24)20-13-15-21(30-2)16-14-20/h3-17H,1-2H3,(H,25,29)
InChIKeyNZGJAGLYQAAJSU-UHFFFAOYSA-N
XLogP5.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
N-(2-cyanophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781824
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781817
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 45015339
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 24557117
(2S)-2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6971545
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43883965
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112780306
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 112781816) is 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is COc1ccc(-n2c(SC(C)C(=O)Nc3ccccc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is NZGJAGLYQAAJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-17(23(29)25-19-11-7-4-8-12-19)31-24-27-26-22(18-9-5-3-6-10-18)28(24)20-13-15-21(30-2)16-14-20/h3-17H,1-2H3,(H,25,29).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 430.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 112781816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).