3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol

C12H18N4OS — CID 66268151

IUPAC3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNCCc2cccs2)nn1
InChIInChI=1S/C12H18N4OS/c17-7-2-6-16-10-11(14-15-16)9-13-5-4-12-3-1-8-18-12/h1,3,8,10,13,17H,2,4-7,9H2
InChIKeyXODCTQOGQBEECG-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.05
Rot. Bonds8

About 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 66268151) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol
PubChem CID66268151
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNCCc2cccs2)nn1
InChIInChI=1S/C12H18N4OS/c17-7-2-6-16-10-11(14-15-16)9-13-5-4-12-3-1-8-18-12/h1,3,8,10,13,17H,2,4-7,9H2
InChIKeyXODCTQOGQBEECG-UHFFFAOYSA-N
XLogP1.05
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol (CID 66268151) is 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNCCc2cccs2)nn1.
What is the InChIKey of 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is XODCTQOGQBEECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c17-7-2-6-16-10-11(14-15-16)9-13-5-4-12-3-1-8-18-12/h1,3,8,10,13,17H,2,4-7,9H2.
What are the key properties of 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 266.37 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66268151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).