3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one

C10H19N3O — CID 155019768

IUPAC3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCCC(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H19N3O/c1-3-4-5-6-7-8(2)9-11-10(14)13-12-9/h8H,3-7H2,1-2H3,(H2,11,12,13,14)
InChIKeyLYTLPKXJWKXOFU-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.17
Rot. Bonds6

About 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one

3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 155019768) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID155019768
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCCC(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H19N3O/c1-3-4-5-6-7-8(2)9-11-10(14)13-12-9/h8H,3-7H2,1-2H3,(H2,11,12,13,14)
InChIKeyLYTLPKXJWKXOFU-UHFFFAOYSA-N
XLogP2.17
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-Methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137161303
3-(5-Methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137185965
3-Tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 146209514
3-(Cyclopentylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 155017924
5-(cycloheptylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 172214787
3-[3-(2-Aminoethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136011123
3-(5-Amino-3-methylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136011127
3-(3-Methylbutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067176
3-(4-Methylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067187
3-(3-Methylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067204
3-(5-Amino-3-ethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136093758
3-[3-(2-Aminoethyl)hexyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136181482

Frequently Asked Questions

What is the IUPAC name of 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one (CID 155019768) is 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one is CCCCCCC(C)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LYTLPKXJWKXOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-3-4-5-6-7-8(2)9-11-10(14)13-12-9/h8H,3-7H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one?
3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 197.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 155019768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).