4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one

C9H13F2N3O — CID 167992895

IUPAC4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(CC2CCCC2(F)F)c1=O
InChIInChI=1S/C9H13F2N3O/c1-13-8(15)14(6-12-13)5-7-3-2-4-9(7,10)11/h6-7H,2-5H2,1H3
InChIKeyKJSQRGRATLVHLG-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.02
Rot. Bonds2

About 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one

4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 167992895) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID167992895
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(CC2CCCC2(F)F)c1=O
InChIInChI=1S/C9H13F2N3O/c1-13-8(15)14(6-12-13)5-7-3-2-4-9(7,10)11/h6-7H,2-5H2,1H3
InChIKeyKJSQRGRATLVHLG-UHFFFAOYSA-N
XLogP1.02
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,2-difluorocyclopentyl)methyl]-2-methylimidazole
CID 131020982
2-[(2,2-difluorocyclopentyl)methyl]-5-(2-methylpyrazol-3-yl)-4H-pyrazol-3-one
CID 167911019
4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole
CID 130991715
4-[(2,2-difluorocyclopentyl)methyl]piperazin-2-one
CID 126793831
5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole
CID 130979024
N-[2-(2,2-difluorocyclopentyl)ethyl]-N-[(1,4-dimethylpyrazol-5-yl)methyl]-2-methylpyrimidin-4-amine
CID 167771844
2-[(2,2-difluorocyclopentyl)methyl]cyclohexan-1-one
CID 130905676
3-(2,2-difluorocyclopentyl)-4-methyl-1,2,4-triazole
CID 127003766
ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate
CID 157031517
methyl 4-[2-(2,2-difluorocyclopentyl)ethylsulfonyl]-1-methylpyrazole-3-carboxylate
CID 166296548
1-amino-2-[2-(4,5-dimethylimidazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 79571495
3-cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366715

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one (CID 167992895) is 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one is Cn1ncn(CC2CCCC2(F)F)c1=O.
What is the InChIKey of 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is KJSQRGRATLVHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-13-8(15)14(6-12-13)5-7-3-2-4-9(7,10)11/h6-7H,2-5H2,1H3.
What are the key properties of 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one?
4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 217.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167992895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).