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

C24H22N4OS — CID 2978633

IUPAC3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESO=C(CCSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C24H22N4OS/c29-23(25-20-12-6-2-7-13-20)16-17-30-24-27-26-22(18-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29)
InChIKeyORXRUOBRJBTBMT-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.98
Rot. Bonds8

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

3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 2978633) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
PubChem CID2978633
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESO=C(CCSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C24H22N4OS/c29-23(25-20-12-6-2-7-13-20)16-17-30-24-27-26-22(18-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29)
InChIKeyORXRUOBRJBTBMT-UHFFFAOYSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 24602560
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51492550
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 42411496
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17137114
3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25247010
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17337399
ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
CID 42741916

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (CID 2978633) is 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is O=C(CCSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccccc1.
What is the InChIKey of 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is ORXRUOBRJBTBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c29-23(25-20-12-6-2-7-13-20)16-17-30-24-27-26-22(18-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29).
What are the key properties of 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 414.53 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 2978633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).