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

C18H12Cl3F3N4O2 — CID 1484201

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nc2C)c(Cl)cc1Cl
InChIInChI=1S/C18H12Cl3F3N4O2/c1-8-25-16(27-28(8)14-7-15(30-2)12(21)6-11(14)20)17(29)26-13-4-3-9(19)5-10(13)18(22,23)24/h3-7H,1-2H3,(H,26,29)
InChIKeyRRHYRDPWFSFCGV-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.82
Rot. Bonds4

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 1484201) has the molecular formula C18H12Cl3F3N4O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID1484201
Molecular FormulaC18H12Cl3F3N4O2
Molecular Weight479.67 g/mol
Exact Mass478.00
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nc2C)c(Cl)cc1Cl
InChIInChI=1S/C18H12Cl3F3N4O2/c1-8-25-16(27-28(8)14-7-15(30-2)12(21)6-11(14)20)17(29)26-13-4-3-9(19)5-10(13)18(22,23)24/h3-7H,1-2H3,(H,26,29)
InChIKeyRRHYRDPWFSFCGV-UHFFFAOYSA-N
XLogP5.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 1484201) is N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is COc1cc(-n2nc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nc2C)c(Cl)cc1Cl.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is RRHYRDPWFSFCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3F3N4O2/c1-8-25-16(27-28(8)14-7-15(30-2)12(21)6-11(14)20)17(29)26-13-4-3-9(19)5-10(13)18(22,23)24/h3-7H,1-2H3,(H,26,29).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 1484201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).