ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate

C12H21N3O2 — CID 83231322

IUPACethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C(C)C(C)CC
InChIInChI=1S/C12H21N3O2/c1-6-8(3)9(4)15-10(5)13-14-11(15)12(16)17-7-2/h8-9H,6-7H2,1-5H3
InChIKeyFQZCBKRGKJATDQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.37
Rot. Bonds5

About ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 83231322) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate
PubChem CID83231322
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C(C)C(C)CC
InChIInChI=1S/C12H21N3O2/c1-6-8(3)9(4)15-10(5)13-14-11(15)12(16)17-7-2/h8-9H,6-7H2,1-5H3
InChIKeyFQZCBKRGKJATDQ-UHFFFAOYSA-N
XLogP2.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate (CID 83231322) is ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1C(C)C(C)CC.
What is the InChIKey of ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is FQZCBKRGKJATDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-8(3)9(4)15-10(5)13-14-11(15)12(16)17-7-2/h8-9H,6-7H2,1-5H3.
What are the key properties of ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83231322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).