[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate

C19H37N5O3 — CID 46863032

IUPAC[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate
SMILESCCCCNC(=O)OCC(O)Cn1cc(CN(CCCC)CCCC)nn1
InChIInChI=1S/C19H37N5O3/c1-4-7-10-20-19(26)27-16-18(25)15-24-14-17(21-22-24)13-23(11-8-5-2)12-9-6-3/h14,18,25H,4-13,15-16H2,1-3H3,(H,20,26)
InChIKeyRUPNVROMYBWIAA-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.57
Rot. Bonds15

About [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate

[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate (PubChem CID 46863032) has the molecular formula C19H37N5O3 and a molecular weight of 383.54 g/mol. Its IUPAC name is [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate
PubChem CID46863032
Molecular FormulaC19H37N5O3
Molecular Weight383.54 g/mol
Exact Mass383.29
IUPAC Name[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate
SMILESCCCCNC(=O)OCC(O)Cn1cc(CN(CCCC)CCCC)nn1
InChIInChI=1S/C19H37N5O3/c1-4-7-10-20-19(26)27-16-18(25)15-24-14-17(21-22-24)13-23(11-8-5-2)12-9-6-3/h14,18,25H,4-13,15-16H2,1-3H3,(H,20,26)
InChIKeyRUPNVROMYBWIAA-UHFFFAOYSA-N
XLogP2.57
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate?
The IUPAC name of [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate (CID 46863032) is [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate.
What is the SMILES notation for [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate?
The canonical SMILES for [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate is CCCCNC(=O)OCC(O)Cn1cc(CN(CCCC)CCCC)nn1.
What is the InChIKey of [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate?
The InChIKey is RUPNVROMYBWIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3/c1-4-7-10-20-19(26)27-16-18(25)15-24-14-17(21-22-24)13-23(11-8-5-2)12-9-6-3/h14,18,25H,4-13,15-16H2,1-3H3,(H,20,26).
What are the key properties of [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate?
[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate has a molecular weight of 383.54 g/mol, XLogP of 2.57, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] N-butylcarbamate is sourced from PubChem (CID 46863032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).