4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one

C14H13Cl2N5O2 — CID 146130559

IUPAC4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one
SMILESCC1CN(C(=O)c2cnnn2-c2c(Cl)cccc2Cl)CC(=O)N1
InChIInChI=1S/C14H13Cl2N5O2/c1-8-6-20(7-12(22)18-8)14(23)11-5-17-19-21(11)13-9(15)3-2-4-10(13)16/h2-5,8H,6-7H2,1H3,(H,18,22)
InChIKeyDKRNSRLKOLRFIJ-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.53
Rot. Bonds2

About 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one

4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one (PubChem CID 146130559) has the molecular formula C14H13Cl2N5O2 and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one
PubChem CID146130559
Molecular FormulaC14H13Cl2N5O2
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one
SMILESCC1CN(C(=O)c2cnnn2-c2c(Cl)cccc2Cl)CC(=O)N1
InChIInChI=1S/C14H13Cl2N5O2/c1-8-6-20(7-12(22)18-8)14(23)11-5-17-19-21(11)13-9(15)3-2-4-10(13)16/h2-5,8H,6-7H2,1H3,(H,18,22)
InChIKeyDKRNSRLKOLRFIJ-UHFFFAOYSA-N
XLogP1.53
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-chlorophenyl)pyridine-3-carbonyl]-6-methylpiperazin-2-one
CID 146147832
(6S)-4-[5-chloro-6-(2-methylpropoxy)pyridine-3-carbonyl]-6-methylpiperazin-2-one
CID 164634927
(6S)-4-(1-benzothiophene-3-carbonyl)-6-methylpiperazin-2-one
CID 125144650
4-(5-ethyl-1-pentan-3-ylpyrazole-4-carbonyl)-6-methylpiperazin-2-one
CID 146092100
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
6-methyl-4-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]piperazin-2-one
CID 154760113
[3-(2-chlorophenyl)triazol-4-yl]-[3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 167901286
4-(3-bromoprop-2-ynoyl)-6-methylpiperazin-2-one
CID 130878153
3-(2,6-dichlorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]triazole-4-carboxamide
CID 126803731
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557
(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
CID 82245120
4-(2,6-dichlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66062103

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one?
The IUPAC name of 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one (CID 146130559) is 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one?
The canonical SMILES for 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one is CC1CN(C(=O)c2cnnn2-c2c(Cl)cccc2Cl)CC(=O)N1.
What is the InChIKey of 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one?
The InChIKey is DKRNSRLKOLRFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O2/c1-8-6-20(7-12(22)18-8)14(23)11-5-17-19-21(11)13-9(15)3-2-4-10(13)16/h2-5,8H,6-7H2,1H3,(H,18,22).
What are the key properties of 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one?
4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one has a molecular weight of 354.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorophenyl)triazole-4-carbonyl]-6-methylpiperazin-2-one is sourced from PubChem (CID 146130559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).