methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate

C16H30N4O2 — CID 118316828

IUPACmethyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate
SMILESCCCCN(CCCC)CCn1cc(CCC(=O)OC)nn1
InChIInChI=1S/C16H30N4O2/c1-4-6-10-19(11-7-5-2)12-13-20-14-15(17-18-20)8-9-16(21)22-3/h14H,4-13H2,1-3H3
InChIKeyBPXBBSKYXAEFOF-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.29
Rot. Bonds12

About methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate

methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate (PubChem CID 118316828) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate
PubChem CID118316828
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Namemethyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate
SMILESCCCCN(CCCC)CCn1cc(CCC(=O)OC)nn1
InChIInChI=1S/C16H30N4O2/c1-4-6-10-19(11-7-5-2)12-13-20-14-15(17-18-20)8-9-16(21)22-3/h14H,4-13H2,1-3H3
InChIKeyBPXBBSKYXAEFOF-UHFFFAOYSA-N
XLogP2.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate (CID 118316828) is methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate is CCCCN(CCCC)CCn1cc(CCC(=O)OC)nn1.
What is the InChIKey of methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate?
The InChIKey is BPXBBSKYXAEFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-4-6-10-19(11-7-5-2)12-13-20-14-15(17-18-20)8-9-16(21)22-3/h14H,4-13H2,1-3H3.
What are the key properties of methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate?
methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate has a molecular weight of 310.44 g/mol, XLogP of 2.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(dibutylamino)ethyl]triazol-4-yl]propanoate is sourced from PubChem (CID 118316828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).