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

C29H18Cl2N10O4 — CID 159499756

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

2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate (PubChem CID 159499756) has the molecular formula C29H18Cl2N10O4 and a molecular weight of 641.44 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate
• PubChem CID: 159499756
• Molecular Formula: C29H18Cl2N10O4
• Molecular Weight: 641.44 g/mol
• Exact Mass: 640.09
• IUPAC Name: 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate
• SMILES: COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
• InChI: InChI=1S/C15H10ClN5O2.C14H8ClN5O2/c1-23-15(22)14-13(6-17)19-21(20-14)8-9-2-3-12-10(4-9)5-11(16)7-18-12;15-10-4-9-3-8(1-2-11(9)17-6-10)7-20-18-12(5-16)13(19-20)14(21)22/h2-5,7H,8H2,1H3;1-4,6H,7H2,(H,21,22)
• InChIKey: LZFRWDYFLNNHFV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 198.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.44
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate?

The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate (CID 159499756) is 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate.

What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate?

The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.

What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate?

The InChIKey is LZFRWDYFLNNHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O2.C14H8ClN5O2/c1-23-15(22)14-13(6-17)19-21(20-14)8-9-2-3-12-10(4-9)5-11(16)7-18-12;15-10-4-9-3-8(1-2-11(9)17-6-10)7-20-18-12(5-16)13(19-20)14(21)22/h2-5,7H,8H2,1H3;1-4,6H,7H2,(H,21,22).

What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate?

2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate has a molecular weight of 641.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate is sourced from PubChem (CID 159499756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).