2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone

C19H15N3OS — CID 3425025

IUPAC2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone
SMILESCc1ccc(C(C(=O)c2cccs2)n2nnc3ccccc32)cc1
InChIInChI=1S/C19H15N3OS/c1-13-8-10-14(11-9-13)18(19(23)17-7-4-12-24-17)22-16-6-3-2-5-15(16)20-21-22/h2-12,18H,1H3
InChIKeyZSIZNCLPGMYCAL-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.27
Rot. Bonds4

About 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone

2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone (PubChem CID 3425025) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone
PubChem CID3425025
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone
SMILESCc1ccc(C(C(=O)c2cccs2)n2nnc3ccccc32)cc1
InChIInChI=1S/C19H15N3OS/c1-13-8-10-14(11-9-13)18(19(23)17-7-4-12-24-17)22-16-6-3-2-5-15(16)20-21-22/h2-12,18H,1H3
InChIKeyZSIZNCLPGMYCAL-UHFFFAOYSA-N
XLogP4.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone (CID 3425025) is 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone is Cc1ccc(C(C(=O)c2cccs2)n2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone?
The InChIKey is ZSIZNCLPGMYCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-13-8-10-14(11-9-13)18(19(23)17-7-4-12-24-17)22-16-6-3-2-5-15(16)20-21-22/h2-12,18H,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone?
2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone has a molecular weight of 333.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 3425025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).