2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid

C14H8ClN5O2 — CID 134178328

IUPAC2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid
SMILESN#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
InChIInChI=1S/C14H8ClN5O2/c15-10-4-9-3-8(1-2-11(9)17-6-10)7-20-18-12(5-16)13(19-20)14(21)22/h1-4,6H,7H2,(H,21,22)
InChIKeyJGXRZHAQAUNCJG-UHFFFAOYSA-N
MW313.70 g/mol
LogP2.10
Rot. Bonds3

About 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid

2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid (PubChem CID 134178328) has the molecular formula C14H8ClN5O2 and a molecular weight of 313.70 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid
PubChem CID134178328
Molecular FormulaC14H8ClN5O2
Molecular Weight313.70 g/mol
Exact Mass313.04
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid
SMILESN#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
InChIInChI=1S/C14H8ClN5O2/c15-10-4-9-3-8(1-2-11(9)17-6-10)7-20-18-12(5-16)13(19-20)14(21)22/h1-4,6H,7H2,(H,21,22)
InChIKeyJGXRZHAQAUNCJG-UHFFFAOYSA-N
XLogP2.10
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid (CID 134178328) is 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid is N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid?
The InChIKey is JGXRZHAQAUNCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5O2/c15-10-4-9-3-8(1-2-11(9)17-6-10)7-20-18-12(5-16)13(19-20)14(21)22/h1-4,6H,7H2,(H,21,22).
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid?
2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid has a molecular weight of 313.70 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid is sourced from PubChem (CID 134178328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).