1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone

C12H9N3OS — CID 177445338

IUPAC1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-n2nnc3ccccc32)s1
InChIInChI=1S/C12H9N3OS/c1-8(16)11-6-7-12(17-11)15-10-5-3-2-4-9(10)13-14-15/h2-7H,1H3
InChIKeyHVDQVWIUIZSXCT-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.68
Rot. Bonds2

About 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone

1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone (PubChem CID 177445338) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone
PubChem CID177445338
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-n2nnc3ccccc32)s1
InChIInChI=1S/C12H9N3OS/c1-8(16)11-6-7-12(17-11)15-10-5-3-2-4-9(10)13-14-15/h2-7H,1H3
InChIKeyHVDQVWIUIZSXCT-UHFFFAOYSA-N
XLogP2.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-iodothiophen-2-yl)benzotriazole
CID 139191478
ethyl 2-amino-3-(benzotriazol-1-yl)benzoate
CID 115546749
1-[5-(1-methylbenzimidazol-2-yl)thiophen-2-yl]ethanone
CID 13177411
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
5-(benzimidazol-1-yl)thiophene-2-carboxamide
CID 58284917
2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole
CID 64623509
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
1-(2-methoxyphenyl)benzotriazole
CID 53415460
ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate
CID 1499204
2-amino-2-methylpropanamide;1-hydroxybenzotriazole
CID 160606346
[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone (CID 177445338) is 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone is CC(=O)c1ccc(-n2nnc3ccccc32)s1.
What is the InChIKey of 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone?
The InChIKey is HVDQVWIUIZSXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-8(16)11-6-7-12(17-11)15-10-5-3-2-4-9(10)13-14-15/h2-7H,1H3.
What are the key properties of 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone?
1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone has a molecular weight of 243.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 177445338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).