5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide

C33H29ClN6O4 — CID 66820114

IUPAC5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
SMILESCOc1cc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)cc(OC)c1OC.Clc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H19N3O4.C14H10ClN3/c1-24-15-9-13(10-16(25-2)18(15)26-3)19(23)20-17-11-14(21-22-17)12-7-5-4-6-8-12;15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h4-11H,1-3H3,(H2,20,21,22,23);1-9H,(H,16,17,18)
InChIKeyJQICZUSEAVPZLF-UHFFFAOYSA-N
MW609.09 g/mol
LogP7.15
Rot. Bonds8

About 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide

5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide (PubChem CID 66820114) has the molecular formula C33H29ClN6O4 and a molecular weight of 609.09 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
PubChem CID66820114
Molecular FormulaC33H29ClN6O4
Molecular Weight609.09 g/mol
Exact Mass608.19
IUPAC Name5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
SMILESCOc1cc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)cc(OC)c1OC.Clc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H19N3O4.C14H10ClN3/c1-24-15-9-13(10-16(25-2)18(15)26-3)19(23)20-17-11-14(21-22-17)12-7-5-4-6-8-12;15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h4-11H,1-3H3,(H2,20,21,22,23);1-9H,(H,16,17,18)
InChIKeyJQICZUSEAVPZLF-UHFFFAOYSA-N
XLogP7.15
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.09
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-propan-2-yloxybenzamide
CID 55833867
N-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 155915009
5-chloro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55990155
5-(2-chlorophenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 4730439
2,6-dichloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 78878372
4-chloro-1-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]pyrrole-2-carboxamide
CID 157020406
4-bromo-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
CID 5330996
3-hydroxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
CID 110472399
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088
3,4,5-trimethoxy-N-[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35182220
3,4,5-trimethoxy-N-(6-methoxy-2-pyridinyl)benzamide
CID 171387606
N-(5-chloro-2-pyridinyl)-3,4,5-trimethoxybenzamide
CID 673854

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide (CID 66820114) is 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide is COc1cc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)cc(OC)c1OC.Clc1ccccc1-c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide?
The InChIKey is JQICZUSEAVPZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4.C14H10ClN3/c1-24-15-9-13(10-16(25-2)18(15)26-3)19(23)20-17-11-14(21-22-17)12-7-5-4-6-8-12;15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h4-11H,1-3H3,(H2,20,21,22,23);1-9H,(H,16,17,18).
What are the key properties of 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide?
5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide has a molecular weight of 609.09 g/mol, XLogP of 7.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole;3,4,5-trimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 66820114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).