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

C17H12N4OS — CID 3803604

IUPAC2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone
SMILESO=C(c1cccs1)C(c1ccncc1)n1nnc2ccccc21
InChIInChI=1S/C17H12N4OS/c22-17(15-6-3-11-23-15)16(12-7-9-18-10-8-12)21-14-5-2-1-4-13(14)19-20-21/h1-11,16H
InChIKeySIWWFEHBHFFJKJ-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.36
Rot. Bonds4

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

2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone (PubChem CID 3803604) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone
PubChem CID3803604
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone
SMILESO=C(c1cccs1)C(c1ccncc1)n1nnc2ccccc21
InChIInChI=1S/C17H12N4OS/c22-17(15-6-3-11-23-15)16(12-7-9-18-10-8-12)21-14-5-2-1-4-13(14)19-20-21/h1-11,16H
InChIKeySIWWFEHBHFFJKJ-UHFFFAOYSA-N
XLogP3.36
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone
CID 3425025
N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide
CID 18770520
benzotriazol-2-yl(thiophen-2-yl)methanone
CID 141296565
1-(2-phenyl-1-pyridin-4-ylethyl)benzotriazole
CID 3540925
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
CID 3742071
1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
CID 102178700
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide
CID 23800699
3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide
CID 742351
(5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone
CID 21210330
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone (CID 3803604) is 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone is O=C(c1cccs1)C(c1ccncc1)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone?
The InChIKey is SIWWFEHBHFFJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c22-17(15-6-3-11-23-15)16(12-7-9-18-10-8-12)21-14-5-2-1-4-13(14)19-20-21/h1-11,16H.
What are the key properties of 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone?
2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone has a molecular weight of 320.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone is sourced from PubChem (CID 3803604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).