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

C8H12FN3O — CID 126953631

IUPAC4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CF)n(CC2CC2)c1=O
InChIInChI=1S/C8H12FN3O/c1-11-8(13)12(5-6-2-3-6)7(4-9)10-11/h6H,2-5H2,1H3
InChIKeyLCUWUWPGALSOEZ-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.46
Rot. Bonds3

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

4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 126953631) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID126953631
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(CF)n(CC2CC2)c1=O
InChIInChI=1S/C8H12FN3O/c1-11-8(13)12(5-6-2-3-6)7(4-9)10-11/h6H,2-5H2,1H3
InChIKeyLCUWUWPGALSOEZ-UHFFFAOYSA-N
XLogP0.46
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-3-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953692
4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
2-Tert-butyl-5-(fluoromethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708138
2-Tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
CID 91660395
4-(cyclopropylmethyl)-3-(fluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953630
4-cyclopropyl-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953632
1-(cyclopropylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953639
3-(fluoromethyl)-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953642
4-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953670
3-cyclopropyl-1-(2,2-difluoroethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953727
4-(cyclopropylmethyl)-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953820
4-Butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164994312

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one (CID 126953631) is 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(CF)n(CC2CC2)c1=O.
What is the InChIKey of 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is LCUWUWPGALSOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O/c1-11-8(13)12(5-6-2-3-6)7(4-9)10-11/h6H,2-5H2,1H3.
What are the key properties of 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one?
4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 185.20 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).