N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide

C24H18F4N4O4 — CID 155814846

IUPACN,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-c2nc(C(=O)Nc3ccc(F)c(F)c3)nn2-c2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C24H18F4N4O4/c1-34-19-8-12(9-20(35-2)21(19)36-3)23-30-22(24(33)29-13-4-6-15(25)17(27)10-13)31-32(23)14-5-7-16(26)18(28)11-14/h4-11H,1-3H3,(H,29,33)
InChIKeyNUPUDJHFWQOFMM-UHFFFAOYSA-N
MW502.42 g/mol
LogP4.77
Rot. Bonds7

About N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide

N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155814846) has the molecular formula C24H18F4N4O4 and a molecular weight of 502.42 g/mol. Its IUPAC name is N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155814846
Molecular FormulaC24H18F4N4O4
Molecular Weight502.42 g/mol
Exact Mass502.13
IUPAC NameN,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-c2nc(C(=O)Nc3ccc(F)c(F)c3)nn2-c2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C24H18F4N4O4/c1-34-19-8-12(9-20(35-2)21(19)36-3)23-30-22(24(33)29-13-4-6-15(25)17(27)10-13)31-32(23)14-5-7-16(26)18(28)11-14/h4-11H,1-3H3,(H,29,33)
InChIKeyNUPUDJHFWQOFMM-UHFFFAOYSA-N
XLogP4.77
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 155814846) is N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is COc1cc(-c2nc(C(=O)Nc3ccc(F)c(F)c3)nn2-c2ccc(F)c(F)c2)cc(OC)c1OC.
What is the InChIKey of N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is NUPUDJHFWQOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O4/c1-34-19-8-12(9-20(35-2)21(19)36-3)23-30-22(24(33)29-13-4-6-15(25)17(27)10-13)31-32(23)14-5-7-16(26)18(28)11-14/h4-11H,1-3H3,(H,29,33).
What are the key properties of N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155814846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).