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

C10H16FN3O — CID 126953625

IUPAC4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CF)n(C2CCCCC2)c1=O
InChIInChI=1S/C10H16FN3O/c1-13-10(15)14(9(7-11)12-13)8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyVTCNFCWRWOOAMR-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.56
Rot. Bonds2

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

4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 126953625) has the molecular formula C10H16FN3O and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID126953625
Molecular FormulaC10H16FN3O
Molecular Weight213.26 g/mol
Exact Mass213.13
IUPAC Name4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CF)n(C2CCCCC2)c1=O
InChIInChI=1S/C10H16FN3O/c1-13-10(15)14(9(7-11)12-13)8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyVTCNFCWRWOOAMR-UHFFFAOYSA-N
XLogP1.56
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.56
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-Cyclohexyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 172450434
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
4-cyclopentyl-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953627
4-cyclopentyl-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953660
2-Methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one
CID 22091021
5-Butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091022
5-Butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 89041769
4-cycloheptyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953653
4-cyclohexyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953654
1-(but-2-yn-1-yl)-4-cyclohexyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953657

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one (CID 126953625) is 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(CF)n(C2CCCCC2)c1=O.
What is the InChIKey of 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is VTCNFCWRWOOAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O/c1-13-10(15)14(9(7-11)12-13)8-5-3-2-4-6-8/h8H,2-7H2,1H3.
What are the key properties of 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 213.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).