1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide

C16H15ClFN7O — CID 99695383

IUPAC1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cncnc2N(C)C)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C16H15ClFN7O/c1-9-14(16(26)21-12-7-19-8-20-15(12)24(2)3)22-23-25(9)13-5-4-10(17)6-11(13)18/h4-8H,1-3H3,(H,21,26)
InChIKeyBBIMMEIXDVZOCF-UHFFFAOYSA-N
MW375.80 g/mol
LogP2.48
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide

1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide (PubChem CID 99695383) has the molecular formula C16H15ClFN7O and a molecular weight of 375.80 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide
PubChem CID99695383
Molecular FormulaC16H15ClFN7O
Molecular Weight375.80 g/mol
Exact Mass375.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cncnc2N(C)C)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C16H15ClFN7O/c1-9-14(16(26)21-12-7-19-8-20-15(12)24(2)3)22-23-25(9)13-5-4-10(17)6-11(13)18/h4-8H,1-3H3,(H,21,26)
InChIKeyBBIMMEIXDVZOCF-UHFFFAOYSA-N
XLogP2.48
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[4-(dimethylamino)pyrimidin-5-yl]pyridine-2-carboxamide
CID 71914219
N-[4-(dimethylamino)pyrimidin-5-yl]-3,4-difluorobenzamide
CID 122142561
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 99696829
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carboxamide
CID 71999476
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 71998737
N-(5-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 2141051
1-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N,5-dimethyltriazole-4-carboxamide
CID 111697965
1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
CID 126773597
N-(2,4-difluorophenyl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 7184924
N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859
N-(5-chloro-2-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7184617
methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 9152403

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide (CID 99695383) is 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cncnc2N(C)C)nnn1-c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is BBIMMEIXDVZOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN7O/c1-9-14(16(26)21-12-7-19-8-20-15(12)24(2)3)22-23-25(9)13-5-4-10(17)6-11(13)18/h4-8H,1-3H3,(H,21,26).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide?
1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 375.80 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-[4-(dimethylamino)pyrimidin-5-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 99695383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).