5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one

C7H10ClN3O — CID 116659040

IUPAC5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cl)n(C2CCC2)c1=O
InChIInChI=1S/C7H10ClN3O/c1-10-7(12)11(6(8)9-10)5-3-2-4-5/h5H,2-4H2,1H3
InChIKeyOOAKSMGSWRRJOB-UHFFFAOYSA-N
MW187.63 g/mol
LogP0.96
Rot. Bonds1

About 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one

5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 116659040) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one
PubChem CID116659040
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC Name5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cl)n(C2CCC2)c1=O
InChIInChI=1S/C7H10ClN3O/c1-10-7(12)11(6(8)9-10)5-3-2-4-5/h5H,2-4H2,1H3
InChIKeyOOAKSMGSWRRJOB-UHFFFAOYSA-N
XLogP0.96
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one
CID 116659041
4-cyclopentyl-2-methyl-5-(methylamino)-1,2,4-triazol-3-one
CID 82840726
1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
CID 148955013
4-cyclopropyl-2-methyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one
CID 71195153
3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole
CID 63385303
6-chloro-3-methyl-1-(4-oxocyclohexyl)imidazo[4,5-c]pyridin-2-one
CID 167506034
5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 14292613
4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121117990
8-amino-9-cyclohexyl-1,3-dimethylpurine-2,6-dione
CID 82463842
4-(azetidin-3-yl)-2-methyl-5-(oxolan-2-yl)-1,2,4-triazol-3-one
CID 121208079
N-[2-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 121115033
ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate
CID 121114843

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one (CID 116659040) is 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cl)n(C2CCC2)c1=O.
What is the InChIKey of 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is OOAKSMGSWRRJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O/c1-10-7(12)11(6(8)9-10)5-3-2-4-5/h5H,2-4H2,1H3.
What are the key properties of 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one?
5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 187.63 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyclobutyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 116659040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).