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

C10H7Cl2F2N3O2 — CID 13253747

IUPAC2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H7Cl2F2N3O2/c1-4-15-17(10(19)16(4)9(13)14)7-3-8(18)6(12)2-5(7)11/h2-3,9,18H,1H3
InChIKeyQMRINXSRRYYDMB-UHFFFAOYSA-N
MW310.09 g/mol
LogP2.75
Rot. Bonds2

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

2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 13253747) has the molecular formula C10H7Cl2F2N3O2 and a molecular weight of 310.09 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID13253747
Molecular FormulaC10H7Cl2F2N3O2
Molecular Weight310.09 g/mol
Exact Mass308.99
IUPAC Name2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H7Cl2F2N3O2/c1-4-15-17(10(19)16(4)9(13)14)7-3-8(18)6(12)2-5(7)11/h2-3,9,18H,1H3
InChIKeyQMRINXSRRYYDMB-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 13253747) is 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is QMRINXSRRYYDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F2N3O2/c1-4-15-17(10(19)16(4)9(13)14)7-3-8(18)6(12)2-5(7)11/h2-3,9,18H,1H3.
What are the key properties of 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 310.09 g/mol, XLogP of 2.75, 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)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 13253747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).