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

C21H14ClF2N5O — CID 53123619

IUPAC1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1nnn(-c2cccc(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C21H14ClF2N5O/c22-15-2-1-3-17(10-15)29-20(13-6-8-25-9-7-13)19(27-28-29)21(30)26-12-14-4-5-16(23)11-18(14)24/h1-11H,12H2,(H,26,30)
InChIKeyRBGCCPGXORTMBL-UHFFFAOYSA-N
MW425.83 g/mol
LogP4.19
Rot. Bonds5

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

1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 53123619) has the molecular formula C21H14ClF2N5O and a molecular weight of 425.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID53123619
Molecular FormulaC21H14ClF2N5O
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1nnn(-c2cccc(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C21H14ClF2N5O/c22-15-2-1-3-17(10-15)29-20(13-6-8-25-9-7-13)19(27-28-29)21(30)26-12-14-4-5-16(23)11-18(14)24/h1-11H,12H2,(H,26,30)
InChIKeyRBGCCPGXORTMBL-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-[(2,4-difluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123691
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123694
1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 53123737
N-[(2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123572
4-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 81226309
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141
1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101257
N-butyl-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53036920
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 95091546

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide (CID 53123619) is 1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide is O=C(NCc1ccc(F)cc1F)c1nnn(-c2cccc(Cl)c2)c1-c1ccncc1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is RBGCCPGXORTMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O/c22-15-2-1-3-17(10-15)29-20(13-6-8-25-9-7-13)19(27-28-29)21(30)26-12-14-4-5-16(23)11-18(14)24/h1-11H,12H2,(H,26,30).
What are the key properties of 1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide?
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-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-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 53123619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).