5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one

C8H13F2N3O — CID 70886778

IUPAC5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCCCCc1nn(C)c(=O)n1C(F)F
InChIInChI=1S/C8H13F2N3O/c1-3-4-5-6-11-12(2)8(14)13(6)7(9)10/h7H,3-5H2,1-2H3
InChIKeyWYOVEQDBMNHGIR-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.32
Rot. Bonds4

About 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one

5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 70886778) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID70886778
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCCCCc1nn(C)c(=O)n1C(F)F
InChIInChI=1S/C8H13F2N3O/c1-3-4-5-6-11-12(2)8(14)13(6)7(9)10/h7H,3-5H2,1-2H3
InChIKeyWYOVEQDBMNHGIR-UHFFFAOYSA-N
XLogP1.32
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one (CID 70886778) is 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one is CCCCc1nn(C)c(=O)n1C(F)F.
What is the InChIKey of 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is WYOVEQDBMNHGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-3-4-5-6-11-12(2)8(14)13(6)7(9)10/h7H,3-5H2,1-2H3.
What are the key properties of 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 205.21 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 70886778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).