dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate

C16H13ClN4O4 — CID 134178570

IUPACdimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC
InChIInChI=1S/C16H13ClN4O4/c1-24-15(22)13-14(16(23)25-2)20-21(19-13)8-9-3-4-12-10(5-9)6-11(17)7-18-12/h3-7H,8H2,1-2H3
InChIKeyYIHAOLARTXIJHQ-UHFFFAOYSA-N
MW360.76 g/mol
LogP2.10
Rot. Bonds4

About dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate

dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate (PubChem CID 134178570) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate
PubChem CID134178570
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Namedimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC
InChIInChI=1S/C16H13ClN4O4/c1-24-15(22)13-14(16(23)25-2)20-21(19-13)8-9-3-4-12-10(5-9)6-11(17)7-18-12/h3-7H,8H2,1-2H3
InChIKeyYIHAOLARTXIJHQ-UHFFFAOYSA-N
XLogP2.10
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate (CID 134178570) is dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate?
The InChIKey is YIHAOLARTXIJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4/c1-24-15(22)13-14(16(23)25-2)20-21(19-13)8-9-3-4-12-10(5-9)6-11(17)7-18-12/h3-7H,8H2,1-2H3.
What are the key properties of dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate?
dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate has a molecular weight of 360.76 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 134178570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).