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

C14H11ClN4O2 — CID 134178437

IUPAC5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
InChIInChI=1S/C14H11ClN4O2/c1-19-13(14(20)21)17-12(18-19)5-8-2-3-11-9(4-8)6-10(15)7-16-11/h2-4,6-7H,5H2,1H3,(H,20,21)
InChIKeyWCCARSHJWZBTDM-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.31
Rot. Bonds3

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

5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 134178437) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID134178437
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
InChIInChI=1S/C14H11ClN4O2/c1-19-13(14(20)21)17-12(18-19)5-8-2-3-11-9(4-8)6-10(15)7-16-11/h2-4,6-7H,5H2,1H3,(H,20,21)
InChIKeyWCCARSHJWZBTDM-UHFFFAOYSA-N
XLogP2.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid (CID 134178437) is 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid is Cn1nc(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.
What is the InChIKey of 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WCCARSHJWZBTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-19-13(14(20)21)17-12(18-19)5-8-2-3-11-9(4-8)6-10(15)7-16-11/h2-4,6-7H,5H2,1H3,(H,20,21).
What are the key properties of 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid?
5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 302.72 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 134178437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).