methyl 3-ethenyltriazole-4-carboxylate

C6H7N3O2 — CID 45090154

IUPACmethyl 3-ethenyltriazole-4-carboxylate
SMILESC=Cn1nncc1C(=O)OC
InChIInChI=1S/C6H7N3O2/c1-3-9-5(4-7-8-9)6(10)11-2/h3-4H,1H2,2H3
InChIKeySZSVEGRVIOCQAO-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.17
Rot. Bonds2

About methyl 3-ethenyltriazole-4-carboxylate

methyl 3-ethenyltriazole-4-carboxylate (PubChem CID 45090154) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is methyl 3-ethenyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethenyltriazole-4-carboxylate
PubChem CID45090154
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Namemethyl 3-ethenyltriazole-4-carboxylate
SMILESC=Cn1nncc1C(=O)OC
InChIInChI=1S/C6H7N3O2/c1-3-9-5(4-7-8-9)6(10)11-2/h3-4H,1H2,2H3
InChIKeySZSVEGRVIOCQAO-UHFFFAOYSA-N
XLogP0.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dipotassium;methyl 3-ethyltriazole-4-carboxylate;carbonate
CID 70106482
methyl 3-(3-hydroxypropyl)triazole-4-carboxylate
CID 115016837
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
methyl 3-(1-nitroethyl)triazole-4-carboxylate
CID 23268954
methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate
CID 134610049
methyl 3-[(5-ethenyl-1H-pyrazol-3-yl)amino]-1-methylpyrazole-5-carboxylate
CID 178102891
1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone
CID 114692177
dimethyl 1-[4,6-bis[2,6-bis(methoxycarbonyl)-4-oxo-1-pyridinyl]-1,3,5-triazin-2-yl]-4-oxopyridine-2,6-dicarboxylate
CID 68584918
dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate
CID 12027247
methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate
CID 83879755
methyl 2-chloro-6-ethenylpyridine-4-carboxylate
CID 86081346
dimethyl 1-[(Z)-3-methoxy-3-oxo-2-prop-2-enoxyprop-1-enyl]pyrrole-2,5-dicarboxylate
CID 73055806

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenyltriazole-4-carboxylate?
The IUPAC name of methyl 3-ethenyltriazole-4-carboxylate (CID 45090154) is methyl 3-ethenyltriazole-4-carboxylate.
What is the SMILES notation for methyl 3-ethenyltriazole-4-carboxylate?
The canonical SMILES for methyl 3-ethenyltriazole-4-carboxylate is C=Cn1nncc1C(=O)OC.
What is the InChIKey of methyl 3-ethenyltriazole-4-carboxylate?
The InChIKey is SZSVEGRVIOCQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-3-9-5(4-7-8-9)6(10)11-2/h3-4H,1H2,2H3.
What are the key properties of methyl 3-ethenyltriazole-4-carboxylate?
methyl 3-ethenyltriazole-4-carboxylate has a molecular weight of 153.14 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenyltriazole-4-carboxylate is sourced from PubChem (CID 45090154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).