2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol

C13H20N4OS — CID 103527355

IUPAC2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol
SMILESCC(C)(C)n1cc(CNCC(O)c2ccsc2)nn1
InChIInChI=1S/C13H20N4OS/c1-13(2,3)17-8-11(15-16-17)6-14-7-12(18)10-4-5-19-9-10/h4-5,8-9,12,14,18H,6-7H2,1-3H3
InChIKeyOWEMSDXVYOZZOU-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.92
Rot. Bonds5

About 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol

2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol (PubChem CID 103527355) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol
PubChem CID103527355
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol
SMILESCC(C)(C)n1cc(CNCC(O)c2ccsc2)nn1
InChIInChI=1S/C13H20N4OS/c1-13(2,3)17-8-11(15-16-17)6-14-7-12(18)10-4-5-19-9-10/h4-5,8-9,12,14,18H,6-7H2,1-3H3
InChIKeyOWEMSDXVYOZZOU-UHFFFAOYSA-N
XLogP1.92
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol?
The IUPAC name of 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol (CID 103527355) is 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol.
What is the SMILES notation for 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol?
The canonical SMILES for 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol is CC(C)(C)n1cc(CNCC(O)c2ccsc2)nn1.
What is the InChIKey of 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol?
The InChIKey is OWEMSDXVYOZZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-13(2,3)17-8-11(15-16-17)6-14-7-12(18)10-4-5-19-9-10/h4-5,8-9,12,14,18H,6-7H2,1-3H3.
What are the key properties of 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol?
2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol has a molecular weight of 280.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyltriazol-4-yl)methylamino]-1-thiophen-3-ylethanol is sourced from PubChem (CID 103527355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).