ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate

C13H23N3O3 — CID 106007875

IUPACethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCCCOC(C)C
InChIInChI=1S/C13H23N3O3/c1-5-18-13(17)12-15-14-11(4)16(12)8-6-7-9-19-10(2)3/h10H,5-9H2,1-4H3
InChIKeyJDVNXRDDOKIXJU-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.97
Rot. Bonds8

About ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate (PubChem CID 106007875) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate
PubChem CID106007875
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nameethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCCCOC(C)C
InChIInChI=1S/C13H23N3O3/c1-5-18-13(17)12-15-14-11(4)16(12)8-6-7-9-19-10(2)3/h10H,5-9H2,1-4H3
InChIKeyJDVNXRDDOKIXJU-UHFFFAOYSA-N
XLogP1.97
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate (CID 106007875) is ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1CCCCOC(C)C.
What is the InChIKey of ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is JDVNXRDDOKIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-5-18-13(17)12-15-14-11(4)16(12)8-6-7-9-19-10(2)3/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 106007875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).