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

C19H20N4OS — CID 660387

IUPACN-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide
SMILESCSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C
InChIInChI=1S/C19H20N4OS/c1-23-18(21-22-19(23)25-2)15-9-11-16(12-10-15)20-17(24)13-8-14-6-4-3-5-7-14/h3-7,9-12H,8,13H2,1-2H3,(H,20,24)
InChIKeyPNPVEQGZCBWKQV-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.78
Rot. Bonds6

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

N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide (PubChem CID 660387) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide
PubChem CID660387
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide
SMILESCSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C
InChIInChI=1S/C19H20N4OS/c1-23-18(21-22-19(23)25-2)15-9-11-16(12-10-15)20-17(24)13-8-14-6-4-3-5-7-14/h3-7,9-12H,8,13H2,1-2H3,(H,20,24)
InChIKeyPNPVEQGZCBWKQV-UHFFFAOYSA-N
XLogP3.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502902
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-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide (CID 660387) is N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide is CSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C.
What is the InChIKey of N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide?
The InChIKey is PNPVEQGZCBWKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-23-18(21-22-19(23)25-2)15-9-11-16(12-10-15)20-17(24)13-8-14-6-4-3-5-7-14/h3-7,9-12H,8,13H2,1-2H3,(H,20,24).
What are the key properties of N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide?
N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide has a molecular weight of 352.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 660387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).