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

C13H10Cl2N4O2 — CID 135354526

IUPAC5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C13H9ClN4O2.ClH/c14-9-5-8-3-7(1-2-10(8)15-6-9)4-11-16-12(13(19)20)18-17-11;/h1-3,5-6H,4H2,(H,19,20)(H,16,17,18);1H
InChIKeyUEGIOCAYXWFQFZ-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.72
Rot. Bonds3

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

5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride (PubChem CID 135354526) has the molecular formula C13H10Cl2N4O2 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
PubChem CID135354526
Molecular FormulaC13H10Cl2N4O2
Molecular Weight325.16 g/mol
Exact Mass324.02
IUPAC Name5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C13H9ClN4O2.ClH/c14-9-5-8-3-7(1-2-10(8)15-6-9)4-11-16-12(13(19)20)18-17-11;/h1-3,5-6H,4H2,(H,19,20)(H,16,17,18);1H
InChIKeyUEGIOCAYXWFQFZ-UHFFFAOYSA-N
XLogP2.72
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 135354686
5-[(3-chloro-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid
CID 172842157
5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide
CID 135354689
4-bromo-2-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrole-5-carboxylic acid
CID 159181302
5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid
CID 134178437
2-[(3-chloroquinolin-6-yl)methyl]-4-(fluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 139329877
2-(3-chloroquinolin-6-yl)acetohydrazide
CID 134178519
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
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
3-[(3-chloroquinolin-6-yl)methyl]imidazo[1,5-a]pyridine-1-carboxylic acid;ethane
CID 145441097
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride (CID 135354526) is 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The InChIKey is UEGIOCAYXWFQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2.ClH/c14-9-5-8-3-7(1-2-10(8)15-6-9)4-11-16-12(13(19)20)18-17-11;/h1-3,5-6H,4H2,(H,19,20)(H,16,17,18);1H.
What are the key properties of 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride?
5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride has a molecular weight of 325.16 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 135354526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).