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

C19H12Cl2F6N4O2 — CID 3850944

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)c(Cl)cc1Cl
InChIInChI=1S/C19H12Cl2F6N4O2/c1-8-28-16(30-31(8)14-7-15(33-2)13(21)6-12(14)20)17(32)29-11-4-9(18(22,23)24)3-10(5-11)19(25,26)27/h3-7H,1-2H3,(H,29,32)
InChIKeyWYYFCGQODIIWFE-UHFFFAOYSA-N
MW513.23 g/mol
LogP6.18
Rot. Bonds4

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

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 3850944) has the molecular formula C19H12Cl2F6N4O2 and a molecular weight of 513.23 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID3850944
Molecular FormulaC19H12Cl2F6N4O2
Molecular Weight513.23 g/mol
Exact Mass512.02
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)c(Cl)cc1Cl
InChIInChI=1S/C19H12Cl2F6N4O2/c1-8-28-16(30-31(8)14-7-15(33-2)13(21)6-12(14)20)17(32)29-11-4-9(18(22,23)24)3-10(5-11)19(25,26)27/h3-7H,1-2H3,(H,29,32)
InChIKeyWYYFCGQODIIWFE-UHFFFAOYSA-N
XLogP6.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.23
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 3850944) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is COc1cc(-n2nc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C)c(Cl)cc1Cl.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is WYYFCGQODIIWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F6N4O2/c1-8-28-16(30-31(8)14-7-15(33-2)13(21)6-12(14)20)17(32)29-11-4-9(18(22,23)24)3-10(5-11)19(25,26)27/h3-7H,1-2H3,(H,29,32).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 513.23 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 3850944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).