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

C8H10F3N3O — CID 126953820

IUPAC4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(CC2CC2)c1=O
InChIInChI=1S/C8H10F3N3O/c1-13-7(15)14(4-5-2-3-5)6(12-13)8(9,10)11/h5H,2-4H2,1H3
InChIKeyRCQIIDOEDPKYGR-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.01
Rot. Bonds2

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

4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 126953820) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID126953820
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(CC2CC2)c1=O
InChIInChI=1S/C8H10F3N3O/c1-13-7(15)14(4-5-2-3-5)6(12-13)8(9,10)11/h5H,2-4H2,1H3
InChIKeyRCQIIDOEDPKYGR-UHFFFAOYSA-N
XLogP1.01
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.01
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-cyclopropyl-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 20616030
4-[(2,2-Dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798633
4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
2-Methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 149258542
4-Butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 178109489
4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631
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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 126953820) is 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1nc(C(F)(F)F)n(CC2CC2)c1=O.
What is the InChIKey of 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is RCQIIDOEDPKYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c1-13-7(15)14(4-5-2-3-5)6(12-13)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 221.18 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).