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

C10H7Cl2F2N3O2 — CID 14392487

IUPAC2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C(F)F)nn(-c2cc(O)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C10H7Cl2F2N3O2/c1-16-9(8(13)14)15-17(10(16)19)6-3-7(18)5(12)2-4(6)11/h2-3,8,18H,1H3
InChIKeyWPUZJHQMVMAHEQ-UHFFFAOYSA-N
MW310.09 g/mol
LogP2.52
Rot. Bonds2

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

2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 14392487) has the molecular formula C10H7Cl2F2N3O2 and a molecular weight of 310.09 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID14392487
Molecular FormulaC10H7Cl2F2N3O2
Molecular Weight310.09 g/mol
Exact Mass308.99
IUPAC Name2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C(F)F)nn(-c2cc(O)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C10H7Cl2F2N3O2/c1-16-9(8(13)14)15-17(10(16)19)6-3-7(18)5(12)2-4(6)11/h2-3,8,18H,1H3
InChIKeyWPUZJHQMVMAHEQ-UHFFFAOYSA-N
XLogP2.52
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one (CID 14392487) is 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(C(F)F)nn(-c2cc(O)c(Cl)cc2Cl)c1=O.
What is the InChIKey of 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is WPUZJHQMVMAHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F2N3O2/c1-16-9(8(13)14)15-17(10(16)19)6-3-7(18)5(12)2-4(6)11/h2-3,8,18H,1H3.
What are the key properties of 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 310.09 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-hydroxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14392487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).