ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate

C9H15N3O2 — CID 63381729

IUPACethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC(C)C)n1
InChIInChI=1S/C9H15N3O2/c1-4-14-9(13)8-10-7(11-12-8)5-6(2)3/h6H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyFGEPSPNAFSJBTN-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.18
Rot. Bonds4

About ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63381729) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID63381729
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC(C)C)n1
InChIInChI=1S/C9H15N3O2/c1-4-14-9(13)8-10-7(11-12-8)5-6(2)3/h6H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyFGEPSPNAFSJBTN-UHFFFAOYSA-N
XLogP1.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate (CID 63381729) is ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CC(C)C)n1.
What is the InChIKey of ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is FGEPSPNAFSJBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-14-9(13)8-10-7(11-12-8)5-6(2)3/h6H,4-5H2,1-3H3,(H,10,11,12).
What are the key properties of ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).