1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

C18H13Cl2F3N4O2 — CID 1484198

IUPAC1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)nc2C)c(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2F3N4O2/c1-9-24-16(17(28)25-11-5-3-4-10(6-11)18(21,22)23)26-27(9)14-8-15(29-2)13(20)7-12(14)19/h3-8H,1-2H3,(H,25,28)
InChIKeyFGXOZJVHERCMIC-UHFFFAOYSA-N
MW445.23 g/mol
LogP5.16
Rot. Bonds4

About 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 1484198) has the molecular formula C18H13Cl2F3N4O2 and a molecular weight of 445.23 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID1484198
Molecular FormulaC18H13Cl2F3N4O2
Molecular Weight445.23 g/mol
Exact Mass444.04
IUPAC Name1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)nc2C)c(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2F3N4O2/c1-9-24-16(17(28)25-11-5-3-4-10(6-11)18(21,22)23)26-27(9)14-8-15(29-2)13(20)7-12(14)19/h3-8H,1-2H3,(H,25,28)
InChIKeyFGXOZJVHERCMIC-UHFFFAOYSA-N
XLogP5.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.23
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 1484198) is 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is COc1cc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)nc2C)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is FGXOZJVHERCMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O2/c1-9-24-16(17(28)25-11-5-3-4-10(6-11)18(21,22)23)26-27(9)14-8-15(29-2)13(20)7-12(14)19/h3-8H,1-2H3,(H,25,28).
What are the key properties of 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 445.23 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 1484198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).