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

C15H13ClN4O2 — CID 134178625

IUPACmethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C
InChIInChI=1S/C15H13ClN4O2/c1-9-14(15(21)22-2)19-20(18-9)8-10-3-4-13-11(5-10)6-12(16)7-17-13/h3-7H,8H2,1-2H3
InChIKeyKAQKIXDQSGTIKB-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.62
Rot. Bonds3

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

methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 134178625) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID134178625
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C
InChIInChI=1S/C15H13ClN4O2/c1-9-14(15(21)22-2)19-20(18-9)8-10-3-4-13-11(5-10)6-12(16)7-17-13/h3-7H,8H2,1-2H3
InChIKeyKAQKIXDQSGTIKB-UHFFFAOYSA-N
XLogP2.62
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158510264
methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 134177944
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate
CID 160844800
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methanol
CID 145441066
1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 134178700

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate (CID 134178625) is methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C.
What is the InChIKey of methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is KAQKIXDQSGTIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-9-14(15(21)22-2)19-20(18-9)8-10-3-4-13-11(5-10)6-12(16)7-17-13/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate?
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 316.75 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 134178625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).