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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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).