dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate

C12H17N3O4 — CID 15369756

IUPACdimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(/C=C\C(C)(C)C)c1C(=O)OC
InChIInChI=1S/C12H17N3O4/c1-12(2,3)6-7-15-9(11(17)19-5)8(13-14-15)10(16)18-4/h6-7H,1-5H3/b7-6-
InChIKeySIDWVYLMODYGKJ-SREVYHEPSA-N
MW267.29 g/mol
LogP1.37
Rot. Bonds3

About dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate

dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate (PubChem CID 15369756) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate
PubChem CID15369756
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Namedimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(/C=C\C(C)(C)C)c1C(=O)OC
InChIInChI=1S/C12H17N3O4/c1-12(2,3)6-7-15-9(11(17)19-5)8(13-14-15)10(16)18-4/h6-7H,1-5H3/b7-6-
InChIKeySIDWVYLMODYGKJ-SREVYHEPSA-N
XLogP1.37
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate (CID 15369756) is dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(/C=C\C(C)(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate?
The InChIKey is SIDWVYLMODYGKJ-SREVYHEPSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)6-7-15-9(11(17)19-5)8(13-14-15)10(16)18-4/h6-7H,1-5H3/b7-6-.
What are the key properties of dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate?
dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate has a molecular weight of 267.29 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(Z)-3,3-dimethylbut-1-enyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 15369756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).