2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C16H21ClN4O — CID 134787417

IUPAC2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CCN1CCn2c(nn(-c3ccc(Cl)cc3)c2=O)C1
InChIInChI=1S/C16H21ClN4O/c1-12(2)7-8-19-9-10-20-15(11-19)18-21(16(20)22)14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3
InChIKeyGXMARFGRQKAJPR-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.55
Rot. Bonds4

About 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134787417) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134787417
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CCN1CCn2c(nn(-c3ccc(Cl)cc3)c2=O)C1
InChIInChI=1S/C16H21ClN4O/c1-12(2)7-8-19-9-10-20-15(11-19)18-21(16(20)22)14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3
InChIKeyGXMARFGRQKAJPR-UHFFFAOYSA-N
XLogP2.55
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134787417) is 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)CCN1CCn2c(nn(-c3ccc(Cl)cc3)c2=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is GXMARFGRQKAJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-12(2)7-8-19-9-10-20-15(11-19)18-21(16(20)22)14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 320.82 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134787417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).