2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol

C11H22N4O — CID 81419957

IUPAC2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCCc1ncn[nH]1
InChIInChI=1S/C11H22N4O/c1-3-11(4-2,8-16)7-12-6-5-10-13-9-14-15-10/h9,12,16H,3-8H2,1-2H3,(H,13,14,15)
InChIKeySMXBWAAFKYIREI-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.74
Rot. Bonds8

About 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol

2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol (PubChem CID 81419957) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol
PubChem CID81419957
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCCc1ncn[nH]1
InChIInChI=1S/C11H22N4O/c1-3-11(4-2,8-16)7-12-6-5-10-13-9-14-15-10/h9,12,16H,3-8H2,1-2H3,(H,13,14,15)
InChIKeySMXBWAAFKYIREI-UHFFFAOYSA-N
XLogP0.74
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol (CID 81419957) is 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol is CCC(CC)(CO)CNCCc1ncn[nH]1.
What is the InChIKey of 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol?
The InChIKey is SMXBWAAFKYIREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-3-11(4-2,8-16)7-12-6-5-10-13-9-14-15-10/h9,12,16H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol?
2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol has a molecular weight of 226.32 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol is sourced from PubChem (CID 81419957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).