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

C8H12FN3O — CID 126953639

IUPAC2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(CF)nn(CC2CC2)c1=O
InChIInChI=1S/C8H12FN3O/c1-11-7(4-9)10-12(8(11)13)5-6-2-3-6/h6H,2-5H2,1H3
InChIKeyVCMHVVBANSOTKE-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.46
Rot. Bonds3

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

2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953639) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID126953639
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(CF)nn(CC2CC2)c1=O
InChIInChI=1S/C8H12FN3O/c1-11-7(4-9)10-12(8(11)13)5-6-2-3-6/h6H,2-5H2,1H3
InChIKeyVCMHVVBANSOTKE-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
5-(Difluoromethyl)-4-methyl-2-pentyl-1,2,4-triazol-3-one
CID 70362030
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 173102465
4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631
1-(cyclobutylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953637
3-(fluoromethyl)-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953642
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
3-cyclopropyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 18737987
5-Cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one
CID 20731876

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one (CID 126953639) is 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(CF)nn(CC2CC2)c1=O.
What is the InChIKey of 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is VCMHVVBANSOTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O/c1-11-7(4-9)10-12(8(11)13)5-6-2-3-6/h6H,2-5H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-5-(fluoromethyl)-4-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 2-(cyclopropylmethyl)-5-(fluoromethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).