3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H23N3O — CID 137161303

IUPAC3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1CCCC2C(CCC1)C2Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H23N3O/c1-9-4-2-6-10-11(7-3-5-9)12(10)8-13-15-14(18)17-16-13/h9-12H,2-8H2,1H3,(H2,15,16,17,18)
InChIKeyLQSQPOFGCDRXRQ-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.49
Rot. Bonds2

About 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137161303) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137161303
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC1CCCC2C(CCC1)C2Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H23N3O/c1-9-4-2-6-10-11(7-3-5-9)12(10)8-13-15-14(18)17-16-13/h9-12H,2-8H2,1H3,(H2,15,16,17,18)
InChIKeyLQSQPOFGCDRXRQ-UHFFFAOYSA-N
XLogP2.49
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

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-(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-(3-Ethylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136252210
3-Cyclooctyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136299357

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137161303) is 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC1CCCC2C(CCC1)C2Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LQSQPOFGCDRXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-9-4-2-6-10-11(7-3-5-9)12(10)8-13-15-14(18)17-16-13/h9-12H,2-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 249.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137161303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).