1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C15H12N4OS — CID 692687

IUPAC1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12N4OS/c20-14(12-7-3-1-4-8-12)11-21-15-16-17-18-19(15)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyJRSLAXDKWLZOMY-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.64
Rot. Bonds5

About 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 692687) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID692687
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12N4OS/c20-14(12-7-3-1-4-8-12)11-21-15-16-17-18-19(15)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyJRSLAXDKWLZOMY-UHFFFAOYSA-N
XLogP2.64
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(benzylsulfanyl)-1-phenyl-1H-1,2,3,4-tetrazole
CID 684006
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
1-(4-Fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one
CID 2295273
1-phenyl-1H-tetrazol-5-yl (1E)-2-oxo-N,2-diphenylethanehydrazonothioate
CID 6375113
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644826
4-[5-[(4-Fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 661053
N-(3-{5-[2-(3,4-Dimethyl-phenyl)-2-oxo-ethylsulfanyl]-tetrazol-1-yl}-phenyl)-propionamide
CID 1455224
1-(4-fluorobenzoyl)-3-[(1-phenyl-1H-tetrazol-5-yl)thio]-2-azepanone
CID 2909103
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-indanone
CID 2810452

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 692687) is 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is JRSLAXDKWLZOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c20-14(12-7-3-1-4-8-12)11-21-15-16-17-18-19(15)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 296.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 692687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).