2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one

C16H12N4OS — CID 5224473

IUPAC2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2CC1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C16H12N4OS/c21-15-13-9-5-4-6-11(13)10-14(15)22-16-17-18-19-20(16)12-7-2-1-3-8-12/h1-9,14H,10H2
InChIKeyRTEQFQLNPJNOME-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.56
Rot. Bonds3

About 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one

2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one (PubChem CID 5224473) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one
PubChem CID5224473
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2CC1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C16H12N4OS/c21-15-13-9-5-4-6-11(13)10-14(15)22-16-17-18-19-20(16)12-7-2-1-3-8-12/h1-9,14H,10H2
InChIKeyRTEQFQLNPJNOME-UHFFFAOYSA-N
XLogP2.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
1-(4-Fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one
CID 2295273
(1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate
CID 6375113
2-{4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 2383570
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
2-({1-[4-(dimethylamino)phenyl]-1H-1,2,3,4-tetraazol-5-yl}thio)indan-1-one
CID 2809803
3-{[1-(4-hydroxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]thio}indan-1-one
CID 2809869
4-(5-Benzylsulfanyltetrazol-1-yl)benzamide
CID 661352
Tetrazole, 1-phenyl-5-(4-fluorobenzoylmethylthio)-
CID 579442
1-(4-Fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2383388

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one (CID 5224473) is 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one is O=C1c2ccccc2CC1Sc1nnnn1-c1ccccc1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is RTEQFQLNPJNOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c21-15-13-9-5-4-6-11(13)10-14(15)22-16-17-18-19-20(16)12-7-2-1-3-8-12/h1-9,14H,10H2.
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one?
2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 308.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 5224473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).