5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C20H15ClN4O3 — CID 155422178

IUPAC5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2-c2cnc3cc(Cl)ccc3c2)cc1
InChIInChI=1S/C20H15ClN4O3/c1-28-16-6-2-12(3-7-16)11-25-19(18(20(26)27)23-24-25)14-8-13-4-5-15(21)9-17(13)22-10-14/h2-10H,11H2,1H3,(H,26,27)
InChIKeyIFZVVOUUGWRGHN-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.90
Rot. Bonds5

About 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422178) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422178
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Name5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2-c2cnc3cc(Cl)ccc3c2)cc1
InChIInChI=1S/C20H15ClN4O3/c1-28-16-6-2-12(3-7-16)11-25-19(18(20(26)27)23-24-25)14-8-13-4-5-15(21)9-17(13)22-10-14/h2-10H,11H2,1H3,(H,26,27)
InChIKeyIFZVVOUUGWRGHN-UHFFFAOYSA-N
XLogP3.90
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422178) is 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2-c2cnc3cc(Cl)ccc3c2)cc1.
What is the InChIKey of 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is IFZVVOUUGWRGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c1-28-16-6-2-12(3-7-16)11-25-19(18(20(26)27)23-24-25)14-8-13-4-5-15(21)9-17(13)22-10-14/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 394.82 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloroquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).