4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one

C10H15F2N3O — CID 126953660

IUPAC4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC(F)F)c(=O)n1C1CCCC1
InChIInChI=1S/C10H15F2N3O/c1-7-13-14(6-9(11)12)10(16)15(7)8-4-2-3-5-8/h8-9H,2-6H2,1H3
InChIKeyAKODYIXRKQTBPP-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.73
Rot. Bonds3

About 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one

4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 126953660) has the molecular formula C10H15F2N3O and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID126953660
Molecular FormulaC10H15F2N3O
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC(F)F)c(=O)n1C1CCCC1
InChIInChI=1S/C10H15F2N3O/c1-7-13-14(6-9(11)12)10(16)15(7)8-4-2-3-5-8/h8-9H,2-6H2,1H3
InChIKeyAKODYIXRKQTBPP-UHFFFAOYSA-N
XLogP1.73
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
5-(Difluoromethyl)-4-methyl-2-pentyl-1,2,4-triazol-3-one
CID 70362030
2-(2,2-difluoropropyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 123372469
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
4-Ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993212
4-(2,2-Difluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 167053589
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930
5-(Difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108865
4-Butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 178109489
5-(2,2-Difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178164675
4-Butan-2-yl-5-(2,2-difluoroethyl)-2-methyl-1,2,4-triazol-3-one
CID 178812654

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one (CID 126953660) is 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC(F)F)c(=O)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is AKODYIXRKQTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O/c1-7-13-14(6-9(11)12)10(16)15(7)8-4-2-3-5-8/h8-9H,2-6H2,1H3.
What are the key properties of 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one?
4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 231.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).