1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol

C12H11N3OS — CID 174252234

IUPAC1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol
SMILESCC(O)(c1ccsc1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H11N3OS/c1-12(16,9-4-5-17-7-9)8-2-3-10-11(6-8)14-15-13-10/h2-7,16H,1H3,(H,13,14,15)
InChIKeyNZFNKSVAKUXWGB-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.28
Rot. Bonds2

About 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol

1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol (PubChem CID 174252234) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol
PubChem CID174252234
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol
SMILESCC(O)(c1ccsc1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H11N3OS/c1-12(16,9-4-5-17-7-9)8-2-3-10-11(6-8)14-15-13-10/h2-7,16H,1H3,(H,13,14,15)
InChIKeyNZFNKSVAKUXWGB-UHFFFAOYSA-N
XLogP2.28
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol (CID 174252234) is 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol is CC(O)(c1ccsc1)c1ccc2n[nH]nc2c1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol?
The InChIKey is NZFNKSVAKUXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-12(16,9-4-5-17-7-9)8-2-3-10-11(6-8)14-15-13-10/h2-7,16H,1H3,(H,13,14,15).
What are the key properties of 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol?
1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol has a molecular weight of 245.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-1-thiophen-3-ylethanol is sourced from PubChem (CID 174252234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).