N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C19H18ClN5O2 — CID 86922095

IUPACN-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C19H18ClN5O2/c1-11-16(22-13(3)26)5-4-6-17(11)23-19(27)18-21-12(2)25(24-18)15-9-7-14(20)8-10-15/h4-10H,1-3H3,(H,22,26)(H,23,27)
InChIKeyWFGXGTXACHIRGT-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.75
Rot. Bonds4

About N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 86922095) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID86922095
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC NameN-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C19H18ClN5O2/c1-11-16(22-13(3)26)5-4-6-17(11)23-19(27)18-21-12(2)25(24-18)15-9-7-14(20)8-10-15/h4-10H,1-3H3,(H,22,26)(H,23,27)
InChIKeyWFGXGTXACHIRGT-UHFFFAOYSA-N
XLogP3.75
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 86922095) is N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is CC(=O)Nc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1C.
What is the InChIKey of N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is WFGXGTXACHIRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-11-16(22-13(3)26)5-4-6-17(11)23-19(27)18-21-12(2)25(24-18)15-9-7-14(20)8-10-15/h4-10H,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86922095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).