1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide

C22H18ClN5O — CID 53332549

IUPAC1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
SMILESCc1cccc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)c1
InChIInChI=1S/C22H18ClN5O/c1-15-4-2-5-16(12-15)13-25-22(29)20-21(17-6-3-11-24-14-17)28(27-26-20)19-9-7-18(23)8-10-19/h2-12,14H,13H2,1H3,(H,25,29)
InChIKeyNRYWIDDQZNFJQG-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.22
Rot. Bonds5

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

1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide (PubChem CID 53332549) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
PubChem CID53332549
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
SMILESCc1cccc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)c1
InChIInChI=1S/C22H18ClN5O/c1-15-4-2-5-16(12-15)13-25-22(29)20-21(17-6-3-11-24-14-17)28(27-26-20)19-9-7-18(23)8-10-19/h2-12,14H,13H2,1H3,(H,25,29)
InChIKeyNRYWIDDQZNFJQG-UHFFFAOYSA-N
XLogP4.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53332540
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141
1-(4-chlorophenyl)-N-propan-2-yl-5-pyridin-3-yltriazole-4-carboxamide
CID 53037091
N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125258
1-(4-chlorophenyl)-N-[(2R)-4-phenylbutan-2-yl]-5-pyridin-3-yltriazole-4-carboxamide
CID 51894055
1-(4-chlorophenyl)-N-(3-ethoxypropyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125132
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53125231
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727
1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332449
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123694
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 46858281
1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 46858232

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide (CID 53332549) is 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide is Cc1cccc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
The InChIKey is NRYWIDDQZNFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-15-4-2-5-16(12-15)13-25-22(29)20-21(17-6-3-11-24-14-17)28(27-26-20)19-9-7-18(23)8-10-19/h2-12,14H,13H2,1H3,(H,25,29).
What are the key properties of 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide has a molecular weight of 403.87 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 53332549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).