5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one

C9H15N3O — CID 176721463

IUPAC5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one
SMILESCCCCc1nn(C2CC2)c(=O)[nH]1
InChIInChI=1S/C9H15N3O/c1-2-3-4-8-10-9(13)12(11-8)7-5-6-7/h7H,2-6H2,1H3,(H,10,11,13)
InChIKeyVUPSRONQKLNRMH-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.25
Rot. Bonds4

About 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one

5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one (PubChem CID 176721463) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one
PubChem CID176721463
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one
SMILESCCCCc1nn(C2CC2)c(=O)[nH]1
InChIInChI=1S/C9H15N3O/c1-2-3-4-8-10-9(13)12(11-8)7-5-6-7/h7H,2-6H2,1H3,(H,10,11,13)
InChIKeyVUPSRONQKLNRMH-UHFFFAOYSA-N
XLogP1.25
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136340527
5-butyl-2-(2,2-dimethylpropyl)-4H-1,2,4-triazol-3-one
CID 135453824
2-cyclopentyl-5-methyl-4H-1,2,4-triazol-3-one
CID 135698166
2,5-di(propan-2-yl)-4H-1,2,4-triazol-3-one
CID 135973345
2,5-diethyl-4H-1,2,4-triazol-3-one
CID 136474511
5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 153120403
2-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-one
CID 156528431
5-butyl-2-cyclohexyl-4H-1,2,4-triazol-3-one
CID 167442617
N-ethyl-3,5-dimethyl-3,4-dihydropyrazole-2-carboxamide
CID 175248822
2-(2-aminopropyl)-5-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136313203
5-(2-aminoethyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136965970
5-(3-aminopropyl)-2-cyclopropyl-4H-1,2,4-triazol-3-one
CID 136966007

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one (CID 176721463) is 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one is CCCCc1nn(C2CC2)c(=O)[nH]1.
What is the InChIKey of 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one?
The InChIKey is VUPSRONQKLNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-3-4-8-10-9(13)12(11-8)7-5-6-7/h7H,2-6H2,1H3,(H,10,11,13).
What are the key properties of 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one?
5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one has a molecular weight of 181.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-cyclopropyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 176721463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).