methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate

C13H12N4O4 — CID 174215060

IUPACmethyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate
SMILESC#CC(=O)OC.COC(=O)c1cn(-c2ccccn2)nn1
InChIInChI=1S/C9H8N4O2.C4H4O2/c1-15-9(14)7-6-13(12-11-7)8-4-2-3-5-10-8;1-3-4(5)6-2/h2-6H,1H3;1H,2H3
InChIKeyUVRVSUOPOQBGGU-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.24
Rot. Bonds2

About methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate

methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate (PubChem CID 174215060) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate
PubChem CID174215060
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Namemethyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate
SMILESC#CC(=O)OC.COC(=O)c1cn(-c2ccccn2)nn1
InChIInChI=1S/C9H8N4O2.C4H4O2/c1-15-9(14)7-6-13(12-11-7)8-4-2-3-5-10-8;1-3-4(5)6-2/h2-6H,1H3;1H,2H3
InChIKeyUVRVSUOPOQBGGU-UHFFFAOYSA-N
XLogP0.24
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 28819360
methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate
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methyl 5-amino-1-pyridin-2-ylpyrazole-3-carboxylate
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dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
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ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
CID 15459344
methyl 1-(4-oxo-5-propan-2-ylimidazo[1,5-a]quinoxalin-3-yl)triazole-4-carboxylate
CID 56621939
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
1-methyl-N-(1-pyridin-2-ylpyrazol-4-yl)triazole-4-carboxamide
CID 110471594
bis(1-pyrimidin-4-yltriazol-4-yl)methanone
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methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295

Frequently Asked Questions

What is the IUPAC name of methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate (CID 174215060) is methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate is C#CC(=O)OC.COC(=O)c1cn(-c2ccccn2)nn1.
What is the InChIKey of methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate?
The InChIKey is UVRVSUOPOQBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2.C4H4O2/c1-15-9(14)7-6-13(12-11-7)8-4-2-3-5-10-8;1-3-4(5)6-2/h2-6H,1H3;1H,2H3.
What are the key properties of methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate?
methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 174215060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).