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

C12H11Cl2F2N3O — CID 91801920

IUPAC2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCc1c(-n2nc(C)n(C(F)F)c2=O)ccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2F2N3O/c1-3-7-9(5-4-8(13)10(7)14)19-12(20)18(11(15)16)6(2)17-19/h4-5,11H,3H2,1-2H3
InChIKeyGNCYVALQBUUSKT-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.61
Rot. Bonds3

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

2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 91801920) has the molecular formula C12H11Cl2F2N3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID91801920
Molecular FormulaC12H11Cl2F2N3O
Molecular Weight322.14 g/mol
Exact Mass321.02
IUPAC Name2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCc1c(-n2nc(C)n(C(F)F)c2=O)ccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2F2N3O/c1-3-7-9(5-4-8(13)10(7)14)19-12(20)18(11(15)16)6(2)17-19/h4-5,11H,3H2,1-2H3
InChIKeyGNCYVALQBUUSKT-UHFFFAOYSA-N
XLogP3.61
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 91801920) is 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is CCc1c(-n2nc(C)n(C(F)F)c2=O)ccc(Cl)c1Cl.
What is the InChIKey of 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is GNCYVALQBUUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F2N3O/c1-3-7-9(5-4-8(13)10(7)14)19-12(20)18(11(15)16)6(2)17-19/h4-5,11H,3H2,1-2H3.
What are the key properties of 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 322.14 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-2-ethylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 91801920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).