ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate

C12H21N3O2 — CID 54409082

IUPACethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1cnc(C)n1
InChIInChI=1S/C12H21N3O2/c1-3-17-12(16)8-6-4-5-7-9-15-10-13-11(2)14-15/h10H,3-9H2,1-2H3
InChIKeyVSVFCHSHDGNMEG-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.10
Rot. Bonds8

About ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate

ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate (PubChem CID 54409082) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate
PubChem CID54409082
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1cnc(C)n1
InChIInChI=1S/C12H21N3O2/c1-3-17-12(16)8-6-4-5-7-9-15-10-13-11(2)14-15/h10H,3-9H2,1-2H3
InChIKeyVSVFCHSHDGNMEG-UHFFFAOYSA-N
XLogP2.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate?
The IUPAC name of ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate (CID 54409082) is ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate.
What is the SMILES notation for ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate?
The canonical SMILES for ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate is CCOC(=O)CCCCCCn1cnc(C)n1.
What is the InChIKey of ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate?
The InChIKey is VSVFCHSHDGNMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-17-12(16)8-6-4-5-7-9-15-10-13-11(2)14-15/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate?
ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate has a molecular weight of 239.32 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-methyl-1,2,4-triazol-1-yl)heptanoate is sourced from PubChem (CID 54409082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).