methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate

C15H11ClN4O3 — CID 134178665

IUPACmethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C=O
InChIInChI=1S/C15H11ClN4O3/c1-23-15(22)14-13(8-21)18-20(19-14)7-9-2-3-12-10(4-9)5-11(16)6-17-12/h2-6,8H,7H2,1H3
InChIKeyINGZBQQJMMTABO-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate

methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate (PubChem CID 134178665) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate
PubChem CID134178665
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Namemethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C=O
InChIInChI=1S/C15H11ClN4O3/c1-23-15(22)14-13(8-21)18-20(19-14)7-9-2-3-12-10(4-9)5-11(16)6-17-12/h2-6,8H,7H2,1H3
InChIKeyINGZBQQJMMTABO-UHFFFAOYSA-N
XLogP2.13
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate?
The IUPAC name of methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate (CID 134178665) is methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate?
The canonical SMILES for methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C=O.
What is the InChIKey of methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate?
The InChIKey is INGZBQQJMMTABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c1-23-15(22)14-13(8-21)18-20(19-14)7-9-2-3-12-10(4-9)5-11(16)6-17-12/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate?
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate has a molecular weight of 330.73 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate is sourced from PubChem (CID 134178665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).