N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide

C18H18N4OS — CID 11221441

IUPACN-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H18N4OS/c1-13-9-11-14(12-10-13)16-19-17(24-3)22(20-16)18(23)21(2)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyAAXQEELWFXEVAH-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.08
Rot. Bonds3

About N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide

N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide (PubChem CID 11221441) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide
PubChem CID11221441
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H18N4OS/c1-13-9-11-14(12-10-13)16-19-17(24-3)22(20-16)18(23)21(2)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyAAXQEELWFXEVAH-UHFFFAOYSA-N
XLogP4.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide (CID 11221441) is N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide is CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1.
What is the InChIKey of N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide?
The InChIKey is AAXQEELWFXEVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-9-11-14(12-10-13)16-19-17(24-3)22(20-16)18(23)21(2)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide?
N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylphenyl)-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11221441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).