ethyl 1-tert-butyltriazole-4-carboxylate

C9H15N3O2 — CID 13399237

IUPACethyl 1-tert-butyltriazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-5-14-8(13)7-6-12(11-10-7)9(2,3)4/h6H,5H2,1-4H3
InChIKeyKQAQHURASVLKBV-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.21
Rot. Bonds2

About ethyl 1-tert-butyltriazole-4-carboxylate

ethyl 1-tert-butyltriazole-4-carboxylate (PubChem CID 13399237) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 1-tert-butyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyltriazole-4-carboxylate
PubChem CID13399237
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 1-tert-butyltriazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-5-14-8(13)7-6-12(11-10-7)9(2,3)4/h6H,5H2,1-4H3
InChIKeyKQAQHURASVLKBV-UHFFFAOYSA-N
XLogP1.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate
CID 122241147
ethyl 1-(2-fluoro-3-methylphenyl)triazole-4-carboxylate
CID 165488851
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
CID 118622495
ethyl 1-(thian-4-yl)triazole-4-carboxylate
CID 122241137
ethyl 1-(2-methylbutan-2-yl)pyrazole-3-carboxylate
CID 139319900
2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid
CID 122171661
ethyl 2-tert-butylpyrazole-3-carboxylate
CID 56956209

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyltriazole-4-carboxylate (CID 13399237) is ethyl 1-tert-butyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyltriazole-4-carboxylate is CCOC(=O)c1cn(C(C)(C)C)nn1.
What is the InChIKey of ethyl 1-tert-butyltriazole-4-carboxylate?
The InChIKey is KQAQHURASVLKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-14-8(13)7-6-12(11-10-7)9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 1-tert-butyltriazole-4-carboxylate?
ethyl 1-tert-butyltriazole-4-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyltriazole-4-carboxylate is sourced from PubChem (CID 13399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).