1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide

C14H10ClFN6O2 — CID 91651550

IUPAC1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2[nH]c(=O)ncc2F)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C14H10ClFN6O2/c1-7-11(13(23)18-12-10(16)6-17-14(24)19-12)20-21-22(7)9-4-2-3-8(15)5-9/h2-6H,1H3,(H2,17,18,19,23,24)
InChIKeyXVCHKWBNRJAQPM-UHFFFAOYSA-N
MW348.73 g/mol
LogP1.70
Rot. Bonds3

About 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide

1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide (PubChem CID 91651550) has the molecular formula C14H10ClFN6O2 and a molecular weight of 348.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide
PubChem CID91651550
Molecular FormulaC14H10ClFN6O2
Molecular Weight348.73 g/mol
Exact Mass348.05
IUPAC Name1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2[nH]c(=O)ncc2F)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C14H10ClFN6O2/c1-7-11(13(23)18-12-10(16)6-17-14(24)19-12)20-21-22(7)9-4-2-3-8(15)5-9/h2-6H,1H3,(H2,17,18,19,23,24)
InChIKeyXVCHKWBNRJAQPM-UHFFFAOYSA-N
XLogP1.70
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
1-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55881177
1-(3-chlorophenyl)-N-(1H-indazol-5-yl)-5-methyltriazole-4-carboxamide
CID 55870098
1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735
1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 60527463
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858045
1-(3-chlorophenyl)-5-methyl-N-(2-oxochromen-6-yl)triazole-4-carboxamide
CID 16649095
N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55807505
1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 99813025

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide (CID 91651550) is 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2[nH]c(=O)ncc2F)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is XVCHKWBNRJAQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN6O2/c1-7-11(13(23)18-12-10(16)6-17-14(24)19-12)20-21-22(7)9-4-2-3-8(15)5-9/h2-6H,1H3,(H2,17,18,19,23,24).
What are the key properties of 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide?
1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 348.73 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 91651550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).