5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C21H17Cl2N5O3S — CID 155421842

IUPAC5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2N(C)c2csc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C21H17Cl2N5O3S/c1-27(17-11-32-19(24-17)13-5-8-15(22)16(23)9-13)20-18(21(29)30)25-26-28(20)10-12-3-6-14(31-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,29,30)
InChIKeyGIEQAVOGSAHASW-UHFFFAOYSA-N
MW490.37 g/mol
LogP5.23
Rot. Bonds7

About 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155421842) has the molecular formula C21H17Cl2N5O3S and a molecular weight of 490.37 g/mol. Its IUPAC name is 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155421842
Molecular FormulaC21H17Cl2N5O3S
Molecular Weight490.37 g/mol
Exact Mass489.04
IUPAC Name5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2N(C)c2csc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C21H17Cl2N5O3S/c1-27(17-11-32-19(24-17)13-5-8-15(22)16(23)9-13)20-18(21(29)30)25-26-28(20)10-12-3-6-14(31-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,29,30)
InChIKeyGIEQAVOGSAHASW-UHFFFAOYSA-N
XLogP5.23
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
ethyl 5-[[6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422239
5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937579
5-[4-(3,4-dichlorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422319
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679847
5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422178
2-(3,4-dichlorophenyl)-4-[[2-(4-methoxyphenyl)acetyl]amino]thiophene-3-carboxylic acid
CID 58191116
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581
5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422283

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155421842) is 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2N(C)c2csc(-c3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is GIEQAVOGSAHASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O3S/c1-27(17-11-32-19(24-17)13-5-8-15(22)16(23)9-13)20-18(21(29)30)25-26-28(20)10-12-3-6-14(31-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,29,30).
What are the key properties of 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 490.37 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-methylamino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155421842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).