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

C26H25N5O2S — CID 1018227

IUPACN-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C26H25N5O2S/c1-31-25(29-30-26(31)34-18-24(33)28-21-10-6-3-7-11-21)20-13-15-22(16-14-20)27-23(32)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17-18H2,1H3,(H,27,32)(H,28,33)
InChIKeyZZGZNHZBKCOKMN-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.78
Rot. Bonds9

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

N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide (PubChem CID 1018227) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide
PubChem CID1018227
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C26H25N5O2S/c1-31-25(29-30-26(31)34-18-24(33)28-21-10-6-3-7-11-21)20-13-15-22(16-14-20)27-23(32)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17-18H2,1H3,(H,27,32)(H,28,33)
InChIKeyZZGZNHZBKCOKMN-UHFFFAOYSA-N
XLogP4.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide
CID 684474
N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2814541
N-(4-Dimethylamino-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646965

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide (CID 1018227) is N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide is Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide?
The InChIKey is ZZGZNHZBKCOKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-31-25(29-30-26(31)34-18-24(33)28-21-10-6-3-7-11-21)20-13-15-22(16-14-20)27-23(32)17-12-19-8-4-2-5-9-19/h2-11,13-16H,12,17-18H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide?
N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide has a molecular weight of 471.59 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 1018227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).