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

C9H13N3O — CID 126953773

IUPAC3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCC2)n1C1CC1
InChIInChI=1S/C9H13N3O/c13-9-11-10-8(6-2-1-3-6)12(9)7-4-5-7/h6-7H,1-5H2,(H,11,13)
InChIKeyFCKSRGNFNBHWQE-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.17
Rot. Bonds2

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

3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 126953773) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID126953773
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCC2)n1C1CC1
InChIInChI=1S/C9H13N3O/c13-9-11-10-8(6-2-1-3-6)12(9)7-4-5-7/h6-7H,1-5H2,(H,11,13)
InChIKeyFCKSRGNFNBHWQE-UHFFFAOYSA-N
XLogP1.17
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one
CID 95126083
4-Cyclopropyl-3-isopropyl-1H-1,2,4-triazol-5(4H)-one
CID 45096350
3,4-Diisopropyl-1H-1,2,4-triazol-5(4H)-one
CID 45096452
3-cyclopropyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 57927625
3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 58460115
3,4-dicyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 58460116
3-cyclopentyl-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 117764436
3-cyclobutyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953775
5-(Cyclopropylmethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 162730213
4-cyclopentyl-5-(2,2-dimethylcyclopropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50961403
5-cyclobutyl-4-pentyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50967042
4-cyclopentyl-3-[(1R)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one
CID 95126084

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 126953773) is 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCC2)n1C1CC1.
What is the InChIKey of 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is FCKSRGNFNBHWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c13-9-11-10-8(6-2-1-3-6)12(9)7-4-5-7/h6-7H,1-5H2,(H,11,13).
What are the key properties of 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 179.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126953773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).