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

C15H11ClN4O4 — CID 134178569

IUPAC2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
InChIInChI=1S/C15H11ClN4O4/c1-24-15(23)13-12(14(21)22)18-20(19-13)7-8-2-3-11-9(4-8)5-10(16)6-17-11/h2-6H,7H2,1H3,(H,21,22)
InChIKeyUPHIPBMQPWDZFR-UHFFFAOYSA-N
MW346.73 g/mol
LogP2.01
Rot. Bonds4

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

2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid (PubChem CID 134178569) has the molecular formula C15H11ClN4O4 and a molecular weight of 346.73 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid
PubChem CID134178569
Molecular FormulaC15H11ClN4O4
Molecular Weight346.73 g/mol
Exact Mass346.05
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O
InChIInChI=1S/C15H11ClN4O4/c1-24-15(23)13-12(14(21)22)18-20(19-13)7-8-2-3-11-9(4-8)5-10(16)6-17-11/h2-6H,7H2,1H3,(H,21,22)
InChIKeyUPHIPBMQPWDZFR-UHFFFAOYSA-N
XLogP2.01
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid (CID 134178569) is 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid?
The InChIKey is UPHIPBMQPWDZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4/c1-24-15(23)13-12(14(21)22)18-20(19-13)7-8-2-3-11-9(4-8)5-10(16)6-17-11/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid?
2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid has a molecular weight of 346.73 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid is sourced from PubChem (CID 134178569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).