[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone

C22H18ClN5O — CID 3513394

IUPAC[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)c3ccccn3)n2)cc1
InChIInChI=1S/C22H18ClN5O/c1-15-5-9-17(10-6-15)20-26-22(25-14-16-7-11-18(23)12-8-16)28(27-20)21(29)19-4-2-3-13-24-19/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyHVBWKMPIJNBKCP-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.60
Rot. Bonds5

About [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone

[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone (PubChem CID 3513394) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
PubChem CID3513394
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)c3ccccn3)n2)cc1
InChIInChI=1S/C22H18ClN5O/c1-15-5-9-17(10-6-15)20-26-22(25-14-16-7-11-18(23)12-8-16)28(27-20)21(29)19-4-2-3-13-24-19/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyHVBWKMPIJNBKCP-UHFFFAOYSA-N
XLogP4.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 4560258
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 7337546
1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 3628840
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612670
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5126555
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
[5-(benzylamino)-3-pyridin-4-yl-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 71253521
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
CID 142770542

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone (CID 3513394) is [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone is Cc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)c3ccccn3)n2)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone?
The InChIKey is HVBWKMPIJNBKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-15-5-9-17(10-6-15)20-26-22(25-14-16-7-11-18(23)12-8-16)28(27-20)21(29)19-4-2-3-13-24-19/h2-13H,14H2,1H3,(H,25,26,27).
What are the key properties of [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone?
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone has a molecular weight of 403.87 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 3513394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).