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

C24H18Cl2F2N4O4 — CID 155565445

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-c2nc(C(=O)Nc3ccc(F)c(Cl)c3)nn2-c2ccc(F)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C24H18Cl2F2N4O4/c1-34-19-8-12(9-20(35-2)21(19)36-3)23-30-22(24(33)29-13-4-6-17(27)15(25)10-13)31-32(23)14-5-7-18(28)16(26)11-14/h4-11H,1-3H3,(H,29,33)
InChIKeyURRPMBAGNJZVRQ-UHFFFAOYSA-N
MW535.33 g/mol
LogP5.80
Rot. Bonds7

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

N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155565445) has the molecular formula C24H18Cl2F2N4O4 and a molecular weight of 535.33 g/mol. Its IUPAC name is N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155565445
Molecular FormulaC24H18Cl2F2N4O4
Molecular Weight535.33 g/mol
Exact Mass534.07
IUPAC NameN,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-c2nc(C(=O)Nc3ccc(F)c(Cl)c3)nn2-c2ccc(F)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C24H18Cl2F2N4O4/c1-34-19-8-12(9-20(35-2)21(19)36-3)23-30-22(24(33)29-13-4-6-17(27)15(25)10-13)31-32(23)14-5-7-18(28)16(26)11-14/h4-11H,1-3H3,(H,29,33)
InChIKeyURRPMBAGNJZVRQ-UHFFFAOYSA-N
XLogP5.80
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.33
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 155565445) is N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is COc1cc(-c2nc(C(=O)Nc3ccc(F)c(Cl)c3)nn2-c2ccc(F)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is URRPMBAGNJZVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2N4O4/c1-34-19-8-12(9-20(35-2)21(19)36-3)23-30-22(24(33)29-13-4-6-17(27)15(25)10-13)31-32(23)14-5-7-18(28)16(26)11-14/h4-11H,1-3H3,(H,29,33).
What are the key properties of N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 535.33 g/mol, XLogP of 5.80, 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-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155565445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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