ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate

C9H15N3O2 — CID 58204754

IUPACethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)nn1C(C)C
InChIInChI=1S/C9H15N3O2/c1-5-14-9(13)8-10-7(4)11-12(8)6(2)3/h6H,5H2,1-4H3
InChIKeyDECOLNWFMFNEET-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.34
Rot. Bonds3

About ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 58204754) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID58204754
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)nn1C(C)C
InChIInChI=1S/C9H15N3O2/c1-5-14-9(13)8-10-7(4)11-12(8)6(2)3/h6H,5H2,1-4H3
InChIKeyDECOLNWFMFNEET-UHFFFAOYSA-N
XLogP1.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate (CID 58204754) is ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)nn1C(C)C.
What is the InChIKey of ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is DECOLNWFMFNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-14-9(13)8-10-7(4)11-12(8)6(2)3/h6H,5H2,1-4H3.
What are the key properties of ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 58204754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).