1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide

C21H17FN6O2 — CID 166327293

IUPAC1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)c3nnn(-c4ccc(F)cc4)c3C)ncn2)cc1
InChIInChI=1S/C21H17FN6O2/c1-13-20(26-27-28(13)16-7-5-15(22)6-8-16)21(29)25-19-11-18(23-12-24-19)14-3-9-17(30-2)10-4-14/h3-12H,1-2H3,(H,23,24,25,29)
InChIKeyQPEQRUOIIBNMNG-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.43
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide

1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide (PubChem CID 166327293) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide
PubChem CID166327293
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)c3nnn(-c4ccc(F)cc4)c3C)ncn2)cc1
InChIInChI=1S/C21H17FN6O2/c1-13-20(26-27-28(13)16-7-5-15(22)6-8-16)21(29)25-19-11-18(23-12-24-19)14-3-9-17(30-2)10-4-14/h3-12H,1-2H3,(H,23,24,25,29)
InChIKeyQPEQRUOIIBNMNG-UHFFFAOYSA-N
XLogP3.43
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2150290
N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-(4-fluorophenyl)-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 6464147
methyl 4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]carbamoyl]benzoate
CID 155970115
1-(4-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 112821981
2-(4-methoxyphenoxy)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]acetamide
CID 166327221
1-(4-methoxyphenyl)-5-methyl-N-[2-(3-methylphenoxy)phenyl]triazole-4-carboxamide
CID 112821996
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112831271

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide (CID 166327293) is 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide is COc1ccc(-c2cc(NC(=O)c3nnn(-c4ccc(F)cc4)c3C)ncn2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is QPEQRUOIIBNMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c1-13-20(26-27-28(13)16-7-5-15(22)6-8-16)21(29)25-19-11-18(23-12-24-19)14-3-9-17(30-2)10-4-14/h3-12H,1-2H3,(H,23,24,25,29).
What are the key properties of 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide?
1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 404.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 166327293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).