2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C21H27ClN6O2 — CID 78858900

IUPAC2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H27ClN6O2/c1-16-20(24-28(23-16)18-7-4-6-17(22)14-18)21(30)27-11-5-8-25(12-13-27)15-19(29)26-9-2-3-10-26/h4,6-7,14H,2-3,5,8-13,15H2,1H3
InChIKeyCYCXMPVTBAHGKL-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.00
Rot. Bonds4

About 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78858900) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78858900
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H27ClN6O2/c1-16-20(24-28(23-16)18-7-4-6-17(22)14-18)21(30)27-11-5-8-25(12-13-27)15-19(29)26-9-2-3-10-26/h4,6-7,14H,2-3,5,8-13,15H2,1H3
InChIKeyCYCXMPVTBAHGKL-UHFFFAOYSA-N
XLogP2.00
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

1-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827860
2-(3-chlorophenyl)-5-methyl-N-(2-oxo-2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 78901049
[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490621
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 35611514
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 119934382
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858873
[2-(3-chlorophenyl)-5-methyltriazol-4-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 35021738
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 47536734
N-butyl-2-[4-(5-methyl-2-phenyltriazole-4-carbonyl)piperazin-1-yl]acetamide
CID 43020077
2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78852489
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
CID 30601244
[5-methyl-2-(3-methylphenyl)triazol-4-yl]-morpholin-4-ylmethanone
CID 50849333

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 78858900) is 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is CYCXMPVTBAHGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-16-20(24-28(23-16)18-7-4-6-17(22)14-18)21(30)27-11-5-8-25(12-13-27)15-19(29)26-9-2-3-10-26/h4,6-7,14H,2-3,5,8-13,15H2,1H3.
What are the key properties of 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 430.94 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78858900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).