2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one

C13H14Cl2FN3O2 — CID 21274221

IUPAC2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)n1CF
InChIInChI=1S/C13H14Cl2FN3O2/c1-7(2)21-12-5-11(9(14)4-10(12)15)19-13(20)18(6-16)8(3)17-19/h4-5,7H,6H2,1-3H3
InChIKeyJEBXTPUVUQHBOY-UHFFFAOYSA-N
MW334.18 g/mol
LogP3.36
Rot. Bonds4

About 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 21274221) has the molecular formula C13H14Cl2FN3O2 and a molecular weight of 334.18 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID21274221
Molecular FormulaC13H14Cl2FN3O2
Molecular Weight334.18 g/mol
Exact Mass333.04
IUPAC Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)n1CF
InChIInChI=1S/C13H14Cl2FN3O2/c1-7(2)21-12-5-11(9(14)4-10(12)15)19-13(20)18(6-16)8(3)17-19/h4-5,7H,6H2,1-3H3
InChIKeyJEBXTPUVUQHBOY-UHFFFAOYSA-N
XLogP3.36
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Oxadiazon
CID 29732
2-(4-Chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 13961806
Azafenidin
CID 443029
1-[2-Fluoro-4-chloro-5-(propargyloxy)phenyl]-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 14625155
2-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 14625157
2-(4-Chloro-2-fluoro-5-phenoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 76309368
2-[4-Chloro-5-(4-chlorophenoxy)-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 76323952
[2-Chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] acetate
CID 76327503
2-[4-Chloro-2-fluoro-5-(4-methoxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 76331174
1-(2,4-Dichloro-5-methoxyphenyl)-4-methyltetrazol-5-one
CID 14774808
2-[5-(5-Tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,4-dichlorophenoxy]acetonitrile
CID 46879902
2-(4-chloro-2-fluoro-5-isopropoxyphenyl)-4-methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one
CID 4187695

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 21274221) is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(OC(C)C)c(Cl)cc2Cl)c(=O)n1CF.
What is the InChIKey of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is JEBXTPUVUQHBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3O2/c1-7(2)21-12-5-11(9(14)4-10(12)15)19-13(20)18(6-16)8(3)17-19/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 334.18 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(fluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 21274221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).