N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine

C12H20N4O — CID 125458311

IUPACN-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine
SMILESCCCC/N=C/c1cn(C[C@H]2CCOC2)nn1
InChIInChI=1S/C12H20N4O/c1-2-3-5-13-7-12-9-16(15-14-12)8-11-4-6-17-10-11/h7,9,11H,2-6,8,10H2,1H3/b13-7+/t11-/m1/s1
InChIKeyWEXUGZBVVZHYKL-ZTFCMROMSA-N
MW236.32 g/mol
LogP1.53
Rot. Bonds6

About N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine

N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine (PubChem CID 125458311) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine.

Molecular Properties

Compound NameN-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine
PubChem CID125458311
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine
SMILESCCCC/N=C/c1cn(C[C@H]2CCOC2)nn1
InChIInChI=1S/C12H20N4O/c1-2-3-5-13-7-12-9-16(15-14-12)8-11-4-6-17-10-11/h7,9,11H,2-6,8,10H2,1H3/b13-7+/t11-/m1/s1
InChIKeyWEXUGZBVVZHYKL-ZTFCMROMSA-N
XLogP1.53
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine?
The IUPAC name of N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine (CID 125458311) is N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine.
What is the SMILES notation for N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine?
The canonical SMILES for N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine is CCCC/N=C/c1cn(C[C@H]2CCOC2)nn1.
What is the InChIKey of N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine?
The InChIKey is WEXUGZBVVZHYKL-ZTFCMROMSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-3-5-13-7-12-9-16(15-14-12)8-11-4-6-17-10-11/h7,9,11H,2-6,8,10H2,1H3/b13-7+/t11-/m1/s1.
What are the key properties of N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine?
N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine has a molecular weight of 236.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methanimine is sourced from PubChem (CID 125458311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).