3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one

C14H27N3O — CID 137185965

IUPAC3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCCC(C)(CCCC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H27N3O/c1-4-6-8-9-11-14(3,10-7-5-2)12-15-13(18)17-16-12/h4-11H2,1-3H3,(H2,15,16,17,18)
InChIKeyJBBXCERUTVOOEP-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.52
Rot. Bonds9

About 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137185965) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137185965
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCCC(C)(CCCC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H27N3O/c1-4-6-8-9-11-14(3,10-7-5-2)12-15-13(18)17-16-12/h4-11H2,1-3H3,(H2,15,16,17,18)
InChIKeyJBBXCERUTVOOEP-UHFFFAOYSA-N
XLogP3.52
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.52
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-(3-Methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 143451072
3-Tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 146209514
3-Octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 155019768
3-[[1-(Aminomethyl)cyclohexyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136116141
3-(4,4-Dimethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136237686
3-(4-Ethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136237688
3-(4-Propylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136239604
3-(4-Propan-2-ylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136239605
3-(4-Tert-butylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136252209
3-(3-Ethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136252210
3-(5-Amino-3,3-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136254346
3-Cycloheptyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136264895

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137185965) is 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one is CCCCCCC(C)(CCCC)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JBBXCERUTVOOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-4-6-8-9-11-14(3,10-7-5-2)12-15-13(18)17-16-12/h4-11H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 253.39 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137185965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).