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

C21H15BrClN5O — CID 53332540

IUPACN-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1
InChIInChI=1S/C21H15BrClN5O/c22-16-5-1-3-14(11-16)12-25-21(29)19-20(15-4-2-10-24-13-15)28(27-26-19)18-8-6-17(23)7-9-18/h1-11,13H,12H2,(H,25,29)
InChIKeyVWSZJBGXVRSXQY-UHFFFAOYSA-N
MW468.74 g/mol
LogP4.68
Rot. Bonds5

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

N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide (PubChem CID 53332540) has the molecular formula C21H15BrClN5O and a molecular weight of 468.74 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
PubChem CID53332540
Molecular FormulaC21H15BrClN5O
Molecular Weight468.74 g/mol
Exact Mass467.01
IUPAC NameN-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1
InChIInChI=1S/C21H15BrClN5O/c22-16-5-1-3-14(11-16)12-25-21(29)19-20(15-4-2-10-24-13-15)28(27-26-19)18-8-6-17(23)7-9-18/h1-11,13H,12H2,(H,25,29)
InChIKeyVWSZJBGXVRSXQY-UHFFFAOYSA-N
XLogP4.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.74
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332549
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-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 46858232
1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332449
[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53037097
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123694
N-(2,4-difluorophenyl)-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125169

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide (CID 53332540) is N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide is O=C(NCc1cccc(Br)c1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide?
The InChIKey is VWSZJBGXVRSXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN5O/c22-16-5-1-3-14(11-16)12-25-21(29)19-20(15-4-2-10-24-13-15)28(27-26-19)18-8-6-17(23)7-9-18/h1-11,13H,12H2,(H,25,29).
What are the key properties of N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide?
N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide has a molecular weight of 468.74 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 53332540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).