5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride

C31H31Cl3N8O4 — CID 159298863

About 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride

5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride (PubChem CID 159298863) has the molecular formula C31H31Cl3N8O4 and a molecular weight of 686.00 g/mol. Its IUPAC name is 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride.

Molecular Properties

• Compound Name: 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride
• PubChem CID: 159298863
• Molecular Formula: C31H31Cl3N8O4
• Molecular Weight: 686.00 g/mol
• Exact Mass: 684.15
• IUPAC Name: 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride
• SMILES: C.CCOC(=O)c1nnc(Cc2ccc3ncc(Cl)cc3c2)n1C.Cl.Cn1c(Cc2ccc3ncc(Cl)cc3c2)nnc1C(=O)O
• InChI: InChI=1S/C16H15ClN4O2.C14H11ClN4O2.CH4.ClH/c1-3-23-16(22)15-20-19-14(21(15)2)7-10-4-5-13-11(6-10)8-12(17)9-18-13;1-19-12(17-18-13(19)14(20)21)5-8-2-3-11-9(4-8)6-10(15)7-16-11;;/h4-6,8-9H,3,7H2,1-2H3;2-4,6-7H,5H2,1H3,(H,20,21);1H4;1H
• InChIKey: QHOVYJUUIQTLNN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 150.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.00
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride?

The IUPAC name of 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride (CID 159298863) is 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride.

What is the SMILES notation for 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride?

The canonical SMILES for 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride is C.CCOC(=O)c1nnc(Cc2ccc3ncc(Cl)cc3c2)n1C.Cl.Cn1c(Cc2ccc3ncc(Cl)cc3c2)nnc1C(=O)O.

What is the InChIKey of 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride?

The InChIKey is QHOVYJUUIQTLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2.C14H11ClN4O2.CH4.ClH/c1-3-23-16(22)15-20-19-14(21(15)2)7-10-4-5-13-11(6-10)8-12(17)9-18-13;1-19-12(17-18-13(19)14(20)21)5-8-2-3-11-9(4-8)6-10(15)7-16-11;;/h4-6,8-9H,3,7H2,1-2H3;2-4,6-7H,5H2,1H3,(H,20,21);1H4;1H.

What are the key properties of 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride?

5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride has a molecular weight of 686.00 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride is sourced from PubChem (CID 159298863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).