ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate

C9H15N3O2 — CID 57446743

IUPACethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C9H15N3O2/c1-5-14-7(13)6-10-8(12-11-6)9(2,3)4/h5H2,1-4H3,(H,10,11,12)
InChIKeyGILXOGYTUAOFSE-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.28
Rot. Bonds2

About ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate

ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate (PubChem CID 57446743) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate
PubChem CID57446743
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C9H15N3O2/c1-5-14-7(13)6-10-8(12-11-6)9(2,3)4/h5H2,1-4H3,(H,10,11,12)
InChIKeyGILXOGYTUAOFSE-UHFFFAOYSA-N
XLogP1.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate (CID 57446743) is ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is GILXOGYTUAOFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-14-7(13)6-10-8(12-11-6)9(2,3)4/h5H2,1-4H3,(H,10,11,12).
What are the key properties of ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 57446743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).