4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one

C9H17N3O — CID 116626813

IUPAC4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one
SMILESCCCC(C)Cn1ncn(C)c1=O
InChIInChI=1S/C9H17N3O/c1-4-5-8(2)6-12-9(13)11(3)7-10-12/h7-8H,4-6H2,1-3H3
InChIKeyXYHNLOZUDJWFDC-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.02
Rot. Bonds4

About 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one

4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one (PubChem CID 116626813) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one
PubChem CID116626813
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one
SMILESCCCC(C)Cn1ncn(C)c1=O
InChIInChI=1S/C9H17N3O/c1-4-5-8(2)6-12-9(13)11(3)7-10-12/h7-8H,4-6H2,1-3H3
InChIKeyXYHNLOZUDJWFDC-UHFFFAOYSA-N
XLogP1.02
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one (CID 116626813) is 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one is CCCC(C)Cn1ncn(C)c1=O.
What is the InChIKey of 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one?
The InChIKey is XYHNLOZUDJWFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-5-8(2)6-12-9(13)11(3)7-10-12/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one?
4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 116626813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).