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

C10H9F2N3O2 — CID 13488722

IUPAC4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cccc(O)c2)c(=O)n1C(F)F
InChIInChI=1S/C10H9F2N3O2/c1-6-13-15(10(17)14(6)9(11)12)7-3-2-4-8(16)5-7/h2-5,9,16H,1H3
InChIKeyWCQFFNMOZFTTRC-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.44
Rot. Bonds2

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

4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 13488722) has the molecular formula C10H9F2N3O2 and a molecular weight of 241.20 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID13488722
Molecular FormulaC10H9F2N3O2
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cccc(O)c2)c(=O)n1C(F)F
InChIInChI=1S/C10H9F2N3O2/c1-6-13-15(10(17)14(6)9(11)12)7-3-2-4-8(16)5-7/h2-5,9,16H,1H3
InChIKeyWCQFFNMOZFTTRC-UHFFFAOYSA-N
XLogP1.44
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 13488722) is 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cccc(O)c2)c(=O)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is WCQFFNMOZFTTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O2/c1-6-13-15(10(17)14(6)9(11)12)7-3-2-4-8(16)5-7/h2-5,9,16H,1H3.
What are the key properties of 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one?
4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 241.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3-hydroxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 13488722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).