N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide

C23H19ClFN5O — CID 53123694

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCc1cccc(-n2nnc(C(=O)NCc3ccc(F)c(Cl)c3)c2-c2ccncc2)c1
InChIInChI=1S/C23H19ClFN5O/c1-2-15-4-3-5-18(12-15)30-22(17-8-10-26-11-9-17)21(28-29-30)23(31)27-14-16-6-7-20(25)19(24)13-16/h3-13H,2,14H2,1H3,(H,27,31)
InChIKeyQCZVGLMCVHIDQL-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.61
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide (PubChem CID 53123694) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
PubChem CID53123694
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
SMILESCCc1cccc(-n2nnc(C(=O)NCc3ccc(F)c(Cl)c3)c2-c2ccncc2)c1
InChIInChI=1S/C23H19ClFN5O/c1-2-15-4-3-5-18(12-15)30-22(17-8-10-26-11-9-17)21(28-29-30)23(31)27-14-16-6-7-20(25)19(24)13-16/h3-13H,2,14H2,1H3,(H,27,31)
InChIKeyQCZVGLMCVHIDQL-UHFFFAOYSA-N
XLogP4.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.61
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-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727
1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 53123737
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123619
1-(3-methoxyphenyl)-N-[(4-propoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53332564
1-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 45498528
1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332549
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 45498531
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 66484344
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide (CID 53123694) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide is CCc1cccc(-n2nnc(C(=O)NCc3ccc(F)c(Cl)c3)c2-c2ccncc2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is QCZVGLMCVHIDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c1-2-15-4-3-5-18(12-15)30-22(17-8-10-26-11-9-17)21(28-29-30)23(31)27-14-16-6-7-20(25)19(24)13-16/h3-13H,2,14H2,1H3,(H,27,31).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 435.89 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 53123694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).