[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C20H25ClN6O2 — CID 78866401

IUPAC[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(C(=O)N2CCCC2C(=O)N2CCN(C)CC2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN6O2/c1-14-22-18(23-27(14)16-7-5-15(21)6-8-16)20(29)26-9-3-4-17(26)19(28)25-12-10-24(2)11-13-25/h5-8,17H,3-4,9-13H2,1-2H3
InChIKeyITTAFUUTOCFQBK-UHFFFAOYSA-N
MW416.91 g/mol
LogP1.61
Rot. Bonds3

About [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 78866401) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID78866401
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(C(=O)N2CCCC2C(=O)N2CCN(C)CC2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN6O2/c1-14-22-18(23-27(14)16-7-5-15(21)6-8-16)20(29)26-9-3-4-17(26)19(28)25-12-10-24(2)11-13-25/h5-8,17H,3-4,9-13H2,1-2H3
InChIKeyITTAFUUTOCFQBK-UHFFFAOYSA-N
XLogP1.61
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9489639
1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864864
1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 78858054
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
1-[(2R)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-2-yl]ethanone
CID 126827318
2-(4-chlorophenyl)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248358
2-(4-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248357
N-[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-3-yl]acetamide
CID 78892030
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 9462600
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859316
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
CID 87030566
[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 94161022

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 78866401) is [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is Cc1nc(C(=O)N2CCCC2C(=O)N2CCN(C)CC2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ITTAFUUTOCFQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-14-22-18(23-27(14)16-7-5-15(21)6-8-16)20(29)26-9-3-4-17(26)19(28)25-12-10-24(2)11-13-25/h5-8,17H,3-4,9-13H2,1-2H3.
What are the key properties of [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 416.91 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 78866401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).