[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone

C21H21ClN6O3 — CID 78129393

IUPAC[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)n1
InChIInChI=1S/C21H21ClN6O3/c1-14-12-26(20(29)17-7-4-8-18(24-17)31-2)9-10-27(14)21(30)19-23-13-28(25-19)16-6-3-5-15(22)11-16/h3-8,11,13-14H,9-10,12H2,1-2H3
InChIKeyLRUJPDSBBAQBKA-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.31
Rot. Bonds4

About [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone

[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 78129393) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
PubChem CID78129393
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)n1
InChIInChI=1S/C21H21ClN6O3/c1-14-12-26(20(29)17-7-4-8-18(24-17)31-2)9-10-27(14)21(30)19-23-13-28(25-19)16-6-3-5-15(22)11-16/h3-8,11,13-14H,9-10,12H2,1-2H3
InChIKeyLRUJPDSBBAQBKA-UHFFFAOYSA-N
XLogP2.31
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[4-(3-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
CID 146282431
5-(5-Chloropyridin-2-yl)-2-(((4-methoxyphenyl)(methyl)amino)methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575136
[3-Chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2429892
(3-chloro-6-propan-2-yloxy-2-pyridinyl)-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53604944
[5-(5-Chloropyridin-2-yl)-1-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 23110161
[(3S,5R)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 71603635
[4-[1-(3-Fluorophenyl)-1,2,4-triazole-3-carbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-(6-methoxy-2-pyridinyl)methanone
CID 71603637
[4-[1-(3-Chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone
CID 71603691
[(2S)-4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-2-propylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 89620173
[4-[1-(3-Fluorophenyl)-1,2,4-triazole-3-carbonyl]-2-propylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 89620175
[4-[1-(2,5-Difluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 89620509
(4-Chloro-6-methoxy-2-pyridinyl)-[4-[2-(3-fluorophenyl)tetrazole-5-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 89620525

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone (CID 78129393) is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)n1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The InChIKey is LRUJPDSBBAQBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-14-12-26(20(29)17-7-4-8-18(24-17)31-2)9-10-27(14)21(30)19-23-13-28(25-19)16-6-3-5-15(22)11-16/h3-8,11,13-14H,9-10,12H2,1-2H3.
What are the key properties of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 440.89 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 78129393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).