ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate

C10H17N3O2 — CID 10932741

IUPACethyl 1-tert-butyl-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)(C)C)c1C
InChIInChI=1S/C10H17N3O2/c1-6-15-9(14)8-7(2)13(12-11-8)10(3,4)5/h6H2,1-5H3
InChIKeyMNPCKOPITMENQG-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.52
Rot. Bonds2

About ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate

ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate (PubChem CID 10932741) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-methyltriazole-4-carboxylate
PubChem CID10932741
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 1-tert-butyl-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)(C)C)c1C
InChIInChI=1S/C10H17N3O2/c1-6-15-9(14)8-7(2)13(12-11-8)10(3,4)5/h6H2,1-5H3
InChIKeyMNPCKOPITMENQG-UHFFFAOYSA-N
XLogP1.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate (CID 10932741) is ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(C(C)(C)C)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate?
The InChIKey is MNPCKOPITMENQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-6-15-9(14)8-7(2)13(12-11-8)10(3,4)5/h6H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate?
ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 10932741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).