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

C13H15ClN4O2 — CID 78856116

IUPAC1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCC(C)O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4O2/c1-8(19)7-15-13(20)12-16-9(2)18(17-12)11-5-3-10(14)4-6-11/h3-6,8,19H,7H2,1-2H3,(H,15,20)
InChIKeyPEWCQGWLQOBVQY-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.34
Rot. Bonds4

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

1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 78856116) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID78856116
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCC(C)O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4O2/c1-8(19)7-15-13(20)12-16-9(2)18(17-12)11-5-3-10(14)4-6-11/h3-6,8,19H,7H2,1-2H3,(H,15,20)
InChIKeyPEWCQGWLQOBVQY-UHFFFAOYSA-N
XLogP1.34
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 78856116) is 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCC(C)O)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is PEWCQGWLQOBVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-8(19)7-15-13(20)12-16-9(2)18(17-12)11-5-3-10(14)4-6-11/h3-6,8,19H,7H2,1-2H3,(H,15,20).
What are the key properties of 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 294.74 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78856116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).