1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide

C21H14ClF2N5O — CID 53332449

IUPAC1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1
InChIInChI=1S/C21H14ClF2N5O/c22-17-5-1-2-6-18(17)29-20(14-4-3-7-25-12-14)19(27-28-29)21(30)26-11-13-8-15(23)10-16(24)9-13/h1-10,12H,11H2,(H,26,30)
InChIKeyWGUVGCUNNREXEZ-UHFFFAOYSA-N
MW425.83 g/mol
LogP4.19
Rot. Bonds5

About 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide

1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide (PubChem CID 53332449) has the molecular formula C21H14ClF2N5O and a molecular weight of 425.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
PubChem CID53332449
Molecular FormulaC21H14ClF2N5O
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1
InChIInChI=1S/C21H14ClF2N5O/c22-17-5-1-2-6-18(17)29-20(14-4-3-7-25-12-14)19(27-28-29)21(30)26-11-13-8-15(23)10-16(24)9-13/h1-10,12H,11H2,(H,26,30)
InChIKeyWGUVGCUNNREXEZ-UHFFFAOYSA-N
XLogP4.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141
1-(2-chlorophenyl)-N-cyclohexyl-5-pyridin-3-yltriazole-4-carboxamide
CID 53037101
1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332441
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53125231
N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125258
N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53332540
1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332549
1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 94940605
N-(2,4-difluorophenyl)-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125169
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
N-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125173
1-(4-chlorophenyl)-N-[(2R)-4-phenylbutan-2-yl]-5-pyridin-3-yltriazole-4-carboxamide
CID 51894055

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide (CID 53332449) is 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide is O=C(NCc1cc(F)cc(F)c1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The InChIKey is WGUVGCUNNREXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O/c22-17-5-1-2-6-18(17)29-20(14-4-3-7-25-12-14)19(27-28-29)21(30)26-11-13-8-15(23)10-16(24)9-13/h1-10,12H,11H2,(H,26,30).
What are the key properties of 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide has a molecular weight of 425.83 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 53332449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).