methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate

C16H14N4O4 — CID 156565692

IUPACmethyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cccc3c(OC(C)=O)nccc23)c1C
InChIInChI=1S/C16H14N4O4/c1-9-14(16(22)23-3)18-19-20(9)13-6-4-5-12-11(13)7-8-17-15(12)24-10(2)21/h4-8H,1-3H3
InChIKeyZDADZAPJYPVHBX-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.84
Rot. Bonds3

About methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate

methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate (PubChem CID 156565692) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate
PubChem CID156565692
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Namemethyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cccc3c(OC(C)=O)nccc23)c1C
InChIInChI=1S/C16H14N4O4/c1-9-14(16(22)23-3)18-19-20(9)13-6-4-5-12-11(13)7-8-17-15(12)24-10(2)21/h4-8H,1-3H3
InChIKeyZDADZAPJYPVHBX-UHFFFAOYSA-N
XLogP1.84
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate
CID 156633641
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 94068957
(3-hydroxyazetidin-1-yl)-(5-methyl-1-quinolin-5-yltriazol-4-yl)methanone
CID 71919997
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671078
1-[1-(2,3-dichlorophenyl)-5-methyltriazol-4-yl]ethanone
CID 540378
5-methyl-1-naphthalen-1-yl-N-phenyltriazole-4-carboxamide
CID 3053676
[4-(methylaminomethyl)piperidin-1-yl]-(5-methyl-1-quinolin-5-yltriazol-4-yl)methanone;dihydrochloride
CID 119546412
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-methyl-1-quinolin-5-yltriazole-4-carboxamide
CID 75462810
cis-(1S,3R)-3-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676308
1-isoquinolin-5-yl-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119427242

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate (CID 156565692) is methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate is COC(=O)c1nnn(-c2cccc3c(OC(C)=O)nccc23)c1C.
What is the InChIKey of methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate?
The InChIKey is ZDADZAPJYPVHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-9-14(16(22)23-3)18-19-20(9)13-6-4-5-12-11(13)7-8-17-15(12)24-10(2)21/h4-8H,1-3H3.
What are the key properties of methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate?
methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-acetyloxyisoquinolin-5-yl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 156565692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).