2-methyl-4-pentyl-1,2,4-triazol-3-one

C8H15N3O — CID 142933998

IUPAC2-methyl-4-pentyl-1,2,4-triazol-3-one
SMILESCCCCCn1cnn(C)c1=O
InChIInChI=1S/C8H15N3O/c1-3-4-5-6-11-7-9-10(2)8(11)12/h7H,3-6H2,1-2H3
InChIKeySLQATEROQPVNPG-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.77
Rot. Bonds4

About 2-methyl-4-pentyl-1,2,4-triazol-3-one

2-methyl-4-pentyl-1,2,4-triazol-3-one (PubChem CID 142933998) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 2-methyl-4-pentyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-pentyl-1,2,4-triazol-3-one
PubChem CID142933998
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name2-methyl-4-pentyl-1,2,4-triazol-3-one
SMILESCCCCCn1cnn(C)c1=O
InChIInChI=1S/C8H15N3O/c1-3-4-5-6-11-7-9-10(2)8(11)12/h7H,3-6H2,1-2H3
InChIKeySLQATEROQPVNPG-UHFFFAOYSA-N
XLogP0.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-pentyl-1,2,4-triazol-3-one (CID 142933998) is 2-methyl-4-pentyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-pentyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-pentyl-1,2,4-triazol-3-one is CCCCCn1cnn(C)c1=O.
What is the InChIKey of 2-methyl-4-pentyl-1,2,4-triazol-3-one?
The InChIKey is SLQATEROQPVNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-3-4-5-6-11-7-9-10(2)8(11)12/h7H,3-6H2,1-2H3.
What are the key properties of 2-methyl-4-pentyl-1,2,4-triazol-3-one?
2-methyl-4-pentyl-1,2,4-triazol-3-one has a molecular weight of 169.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentyl-1,2,4-triazol-3-one is sourced from PubChem (CID 142933998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).