2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione

C17H20ClN5O3 — CID 53088631

IUPAC2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C17H20ClN5O3/c1-3-21-8-10-22(11-9-21)16(25)14-15(24)20(2)17(26)23(19-14)13-6-4-12(18)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyQHRNRAYKTUOKTJ-UHFFFAOYSA-N
MW377.83 g/mol
LogP0.36
Rot. Bonds3

About 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione

2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 53088631) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID53088631
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C17H20ClN5O3/c1-3-21-8-10-22(11-9-21)16(25)14-15(24)20(2)17(26)23(19-14)13-6-4-12(18)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyQHRNRAYKTUOKTJ-UHFFFAOYSA-N
XLogP0.36
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione (CID 53088631) is 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione is CCN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C)c2=O)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is QHRNRAYKTUOKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-3-21-8-10-22(11-9-21)16(25)14-15(24)20(2)17(26)23(19-14)13-6-4-12(18)5-7-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione?
2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 377.83 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 53088631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).