3-methyl-4-pentyl-1H-1,2,4-triazol-5-one

C8H15N3O — CID 143847998

IUPAC3-methyl-4-pentyl-1H-1,2,4-triazol-5-one
SMILESCCCCCn1c(C)n[nH]c1=O
InChIInChI=1S/C8H15N3O/c1-3-4-5-6-11-7(2)9-10-8(11)12/h3-6H2,1-2H3,(H,10,12)
InChIKeyDYEWPRRRIIOKGB-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.07
Rot. Bonds4

About 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one

3-methyl-4-pentyl-1H-1,2,4-triazol-5-one (PubChem CID 143847998) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-pentyl-1H-1,2,4-triazol-5-one
PubChem CID143847998
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name3-methyl-4-pentyl-1H-1,2,4-triazol-5-one
SMILESCCCCCn1c(C)n[nH]c1=O
InChIInChI=1S/C8H15N3O/c1-3-4-5-6-11-7(2)9-10-8(11)12/h3-6H2,1-2H3,(H,10,12)
InChIKeyDYEWPRRRIIOKGB-UHFFFAOYSA-N
XLogP1.07
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one (CID 143847998) is 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one is CCCCCn1c(C)n[nH]c1=O.
What is the InChIKey of 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one?
The InChIKey is DYEWPRRRIIOKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-3-4-5-6-11-7(2)9-10-8(11)12/h3-6H2,1-2H3,(H,10,12).
What are the key properties of 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one?
3-methyl-4-pentyl-1H-1,2,4-triazol-5-one has a molecular weight of 169.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pentyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143847998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).