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

C10H17N3O2 — CID 63381914

IUPACethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCC(C)C)n1
InChIInChI=1S/C10H17N3O2/c1-4-15-10(14)9-11-8(12-13-9)6-5-7(2)3/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyUHXRIRUFMVLQPC-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.57
Rot. Bonds5

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

ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63381914) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID63381914
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCC(C)C)n1
InChIInChI=1S/C10H17N3O2/c1-4-15-10(14)9-11-8(12-13-9)6-5-7(2)3/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyUHXRIRUFMVLQPC-UHFFFAOYSA-N
XLogP1.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate (CID 63381914) is ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CCC(C)C)n1.
What is the InChIKey of ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is UHXRIRUFMVLQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-15-10(14)9-11-8(12-13-9)6-5-7(2)3/h7H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).