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

C24H19ClF2N4O4 — CID 155807144

IUPACN-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-c2nc(C(=O)Nc3ccc(Cl)cc3)nn2-c2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C24H19ClF2N4O4/c1-33-19-10-13(11-20(34-2)21(19)35-3)23-29-22(24(32)28-15-6-4-14(25)5-7-15)30-31(23)16-8-9-17(26)18(27)12-16/h4-12H,1-3H3,(H,28,32)
InChIKeyIPFBQGILBYTXSB-UHFFFAOYSA-N
MW500.89 g/mol
LogP5.14
Rot. Bonds7

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

N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155807144) has the molecular formula C24H19ClF2N4O4 and a molecular weight of 500.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID155807144
Molecular FormulaC24H19ClF2N4O4
Molecular Weight500.89 g/mol
Exact Mass500.11
IUPAC NameN-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(-c2nc(C(=O)Nc3ccc(Cl)cc3)nn2-c2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C24H19ClF2N4O4/c1-33-19-10-13(11-20(34-2)21(19)35-3)23-29-22(24(32)28-15-6-4-14(25)5-7-15)30-31(23)16-8-9-17(26)18(27)12-16/h4-12H,1-3H3,(H,28,32)
InChIKeyIPFBQGILBYTXSB-UHFFFAOYSA-N
XLogP5.14
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.89
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,1-bis(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155814846
N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155565445
1-(3,4-difluorophenyl)-N-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155810474
1-(3,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155807302
1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 124786561
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745529
N-[(3,5-difluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155807409
N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
N-(4-chlorophenyl)-2-oxo-5-(3,4,5-trimethoxyphenyl)-1,3-dihydroimidazole-4-carboxamide
CID 54583668
5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1129792
1-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 50745403
1-(3,5-dichlorophenyl)-N-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 1473971

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 155807144) is N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is COc1cc(-c2nc(C(=O)Nc3ccc(Cl)cc3)nn2-c2ccc(F)c(F)c2)cc(OC)c1OC.
What is the InChIKey of N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is IPFBQGILBYTXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O4/c1-33-19-10-13(11-20(34-2)21(19)35-3)23-29-22(24(32)28-15-6-4-14(25)5-7-15)30-31(23)16-8-9-17(26)18(27)12-16/h4-12H,1-3H3,(H,28,32).
What are the key properties of N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide?
N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 500.89 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(3,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155807144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).