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

C9H14FN3O — CID 126953627

IUPAC4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CF)n(C2CCCC2)c1=O
InChIInChI=1S/C9H14FN3O/c1-12-9(14)13(8(6-10)11-12)7-4-2-3-5-7/h7H,2-6H2,1H3
InChIKeyFPCHJPSQEKRAKU-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.17
Rot. Bonds2

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

4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 126953627) has the molecular formula C9H14FN3O and a molecular weight of 199.23 g/mol. Its IUPAC name is 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID126953627
Molecular FormulaC9H14FN3O
Molecular Weight199.23 g/mol
Exact Mass199.11
IUPAC Name4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CF)n(C2CCCC2)c1=O
InChIInChI=1S/C9H14FN3O/c1-12-9(14)13(8(6-10)11-12)7-4-2-3-5-7/h7H,2-6H2,1H3
InChIKeyFPCHJPSQEKRAKU-UHFFFAOYSA-N
XLogP1.17
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953658
4-cyclopentyl-3-methyl-1H-1,2,4-triazol-5-one
CID 386151
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-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
4-cyclohexyl-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953625
4-cyclopentyl-3-(fluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953626
4-cyclopropyl-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953632
4-cyclopentyl-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953660
4-(2-Fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 127000247

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one (CID 126953627) is 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(CF)n(C2CCCC2)c1=O.
What is the InChIKey of 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is FPCHJPSQEKRAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O/c1-12-9(14)13(8(6-10)11-12)7-4-2-3-5-7/h7H,2-6H2,1H3.
What are the key properties of 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 199.23 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).