2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C18H18N4OS — CID 865210

IUPAC2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H18N4OS/c1-13-8-10-16(11-9-13)22-14(2)20-21-18(22)24-12-17(23)19-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,19,23)
InChIKeyRAORXBFLEWWYSY-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.61
Rot. Bonds5

About 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 865210) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID865210
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H18N4OS/c1-13-8-10-16(11-9-13)22-14(2)20-21-18(22)24-12-17(23)19-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,19,23)
InChIKeyRAORXBFLEWWYSY-UHFFFAOYSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 865210) is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is RAORXBFLEWWYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-8-10-16(11-9-13)22-14(2)20-21-18(22)24-12-17(23)19-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,19,23).
What are the key properties of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 338.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 865210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).