6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide

C13H9ClN6O — CID 67218065

IUPAC6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1cc(-c2cccc(Cl)c2)ncn1
InChIInChI=1S/C13H9ClN6O/c14-9-3-1-2-8(4-9)10-5-11(16-6-15-10)12(21)19-13-17-7-18-20-13/h1-7H,(H2,17,18,19,20,21)
InChIKeyWMISQBOVQZGRNM-UHFFFAOYSA-N
MW300.71 g/mol
LogP2.17
Rot. Bonds3

About 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide

6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide (PubChem CID 67218065) has the molecular formula C13H9ClN6O and a molecular weight of 300.71 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
PubChem CID67218065
Molecular FormulaC13H9ClN6O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1cc(-c2cccc(Cl)c2)ncn1
InChIInChI=1S/C13H9ClN6O/c14-9-3-1-2-8(4-9)10-5-11(16-6-15-10)12(21)19-13-17-7-18-20-13/h1-7H,(H2,17,18,19,20,21)
InChIKeyWMISQBOVQZGRNM-UHFFFAOYSA-N
XLogP2.17
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-chlorophenyl)-N-pyridin-2-ylpyrimidine-4-carboxamide
CID 44634057
6-(3-chlorophenyl)-N-methylsulfinylpyrimidine-4-carboxamide
CID 123262355
6-(3-chlorophenyl)-N-(1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 44634187
6-(3-chlorophenyl)-N-[(1R)-1-phenylethyl]pyrimidine-4-carboxamide
CID 44634188
2-chloro-5-phenyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 71931815
3-chloro-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]benzamide
CID 60739971
2-amino-4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 110464948
1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 110490622
bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride
CID 160624132
5-[6-(3-chlorophenyl)pyrimidin-4-yl]-1H-indazole
CID 141192879
N-(5-chloro-2-methylphenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108511819
2-(2,4-dichlorophenyl)-N-(1H-1,2,4-triazol-5-yl)quinoline-4-carboxamide
CID 35524053

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide (CID 67218065) is 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide is O=C(Nc1ncn[nH]1)c1cc(-c2cccc(Cl)c2)ncn1.
What is the InChIKey of 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide?
The InChIKey is WMISQBOVQZGRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O/c14-9-3-1-2-8(4-9)10-5-11(16-6-15-10)12(21)19-13-17-7-18-20-13/h1-7H,(H2,17,18,19,20,21).
What are the key properties of 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide?
6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide has a molecular weight of 300.71 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 67218065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).