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

C7H10F3N3O — CID 149258542

IUPAC2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCCn1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C7H10F3N3O/c1-3-4-13-5(7(8,9)10)11-12(2)6(13)14/h3-4H2,1-2H3
InChIKeyXOUHRTHATFILRA-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.01
Rot. Bonds2

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

2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 149258542) has the molecular formula C7H10F3N3O and a molecular weight of 209.17 g/mol. Its IUPAC name is 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID149258542
Molecular FormulaC7H10F3N3O
Molecular Weight209.17 g/mol
Exact Mass209.08
IUPAC Name2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCCn1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C7H10F3N3O/c1-3-4-13-5(7(8,9)10)11-12(2)6(13)14/h3-4H2,1-2H3
InChIKeyXOUHRTHATFILRA-UHFFFAOYSA-N
XLogP1.01
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
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
2-Methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one
CID 18713644
4-cyclopropyl-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 20616030
2-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20731851
4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798644
4-Ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 22091020
5-(Difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 22091024
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
2,5-Dimethyl-4-(difluoromethyl)-3H-1,2,4-triazole-3-one
CID 22950811
4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 54017787
5-Tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 59305269

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 149258542) is 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CCCn1c(C(F)(F)F)nn(C)c1=O.
What is the InChIKey of 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is XOUHRTHATFILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O/c1-3-4-13-5(7(8,9)10)11-12(2)6(13)14/h3-4H2,1-2H3.
What are the key properties of 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 209.17 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 2-methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 149258542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).