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

C4H5F2N3O — CID 18315070

IUPAC4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1C(F)F
InChIInChI=1S/C4H5F2N3O/c1-2-7-8-4(10)9(2)3(5)6/h3H,1H3,(H,8,10)
InChIKeyXTTLZJXMGRHJPT-UHFFFAOYSA-N
MW149.10 g/mol
LogP0.27
Rot. Bonds1

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

4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 18315070) has the molecular formula C4H5F2N3O and a molecular weight of 149.10 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID18315070
Molecular FormulaC4H5F2N3O
Molecular Weight149.10 g/mol
Exact Mass149.04
IUPAC Name4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1C(F)F
InChIInChI=1S/C4H5F2N3O/c1-2-7-8-4(10)9(2)3(5)6/h3H,1H3,(H,8,10)
InChIKeyXTTLZJXMGRHJPT-UHFFFAOYSA-N
XLogP0.27
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 18315070) is 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is XTTLZJXMGRHJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3O/c1-2-7-8-4(10)9(2)3(5)6/h3H,1H3,(H,8,10).
What are the key properties of 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 149.10 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18315070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).