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

C15H12ClN5O3 — CID 134178670

IUPACmethyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(N)=O
InChIInChI=1S/C15H12ClN5O3/c1-24-15(23)13-12(14(17)22)19-21(20-13)7-8-2-3-11-9(4-8)5-10(16)6-18-11/h2-6H,7H2,1H3,(H2,17,22)
InChIKeyVMPJJTIHJSCNFD-UHFFFAOYSA-N
MW345.75 g/mol
LogP1.41
Rot. Bonds4

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

methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate (PubChem CID 134178670) has the molecular formula C15H12ClN5O3 and a molecular weight of 345.75 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate
PubChem CID134178670
Molecular FormulaC15H12ClN5O3
Molecular Weight345.75 g/mol
Exact Mass345.06
IUPAC Namemethyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(N)=O
InChIInChI=1S/C15H12ClN5O3/c1-24-15(23)13-12(14(17)22)19-21(20-13)7-8-2-3-11-9(4-8)5-10(16)6-18-11/h2-6H,7H2,1H3,(H2,17,22)
InChIKeyVMPJJTIHJSCNFD-UHFFFAOYSA-N
XLogP1.41
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate (CID 134178670) is methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(N)=O.
What is the InChIKey of methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate?
The InChIKey is VMPJJTIHJSCNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3/c1-24-15(23)13-12(14(17)22)19-21(20-13)7-8-2-3-11-9(4-8)5-10(16)6-18-11/h2-6H,7H2,1H3,(H2,17,22).
What are the key properties of methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate?
methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate has a molecular weight of 345.75 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 134178670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).