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

C7H10FN3O — CID 126953630

IUPAC4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CF)n1CC1CC1
InChIInChI=1S/C7H10FN3O/c8-3-6-9-10-7(12)11(6)4-5-1-2-5/h5H,1-4H2,(H,10,12)
InChIKeyZEHVTDUVYVKSOV-UHFFFAOYSA-N
MW171.17 g/mol
LogP0.45
Rot. Bonds3

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

4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one (PubChem CID 126953630) has the molecular formula C7H10FN3O and a molecular weight of 171.17 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one
PubChem CID126953630
Molecular FormulaC7H10FN3O
Molecular Weight171.17 g/mol
Exact Mass171.08
IUPAC Name4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CF)n1CC1CC1
InChIInChI=1S/C7H10FN3O/c8-3-6-9-10-7(12)11(6)4-5-1-2-5/h5H,1-4H2,(H,10,12)
InChIKeyZEHVTDUVYVKSOV-UHFFFAOYSA-N
XLogP0.45
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Cyclopropyl-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 384779
3-cyclopropyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 129980768
4-cyclopropyl-3-(fluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 117848254
3-(fluoromethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 154642103
4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631
4-Ethyl-3-isopropyl-1H-1,2,4-triazol-5(4H)-one
CID 45095975
4-Cyclopropyl-3-isopropyl-1H-1,2,4-triazol-5(4H)-one
CID 45096350
3-cyclopropyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 57927625
3-butan-2-yl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 58460115
3,4-dicyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 58460116
3-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 68251199
4-butyl-3-methyl-1H-1,2,4-triazol-5-one
CID 86249474

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one (CID 126953630) is 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CF)n1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZEHVTDUVYVKSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O/c8-3-6-9-10-7(12)11(6)4-5-1-2-5/h5H,1-4H2,(H,10,12).
What are the key properties of 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one?
4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 171.17 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-(fluoromethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126953630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).