5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C17H10N6OS — CID 12862381

IUPAC5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESO=c1c2cc(-c3ccccc3)sc2nc2ccc(-c3nn[nH]n3)cn12
InChIInChI=1S/C17H10N6OS/c24-17-12-8-13(10-4-2-1-3-5-10)25-16(12)18-14-7-6-11(9-23(14)17)15-19-21-22-20-15/h1-9H,(H,19,20,21,22)
InChIKeySTFOXMWIYZJAAZ-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.76
Rot. Bonds2

About 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 12862381) has the molecular formula C17H10N6OS and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID12862381
Molecular FormulaC17H10N6OS
Molecular Weight346.38 g/mol
Exact Mass346.06
IUPAC Name5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESO=c1c2cc(-c3ccccc3)sc2nc2ccc(-c3nn[nH]n3)cn12
InChIInChI=1S/C17H10N6OS/c24-17-12-8-13(10-4-2-1-3-5-10)25-16(12)18-14-7-6-11(9-23(14)17)15-19-21-22-20-15/h1-9H,(H,19,20,21,22)
InChIKeySTFOXMWIYZJAAZ-UHFFFAOYSA-N
XLogP2.76
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 6458152
5-Phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 2402618
5-Phenyl-2-[(5-phenyl-2H-tetrazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-ol
CID 2385273
4-oxo-2-phenyl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carboxamide
CID 12862367
4-oxo-2-phenyl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carbonitrile
CID 12862374
2-methyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862376
2-Ethyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862377
2-propyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862378
2-(1-methylethyl)-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862379
2-butyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862380
2,3-dimethyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862382
2-methyl-4-oxo-N-1H-tetrazol-5-yl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carboxamide
CID 12862383

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 12862381) is 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is O=c1c2cc(-c3ccccc3)sc2nc2ccc(-c3nn[nH]n3)cn12.
What is the InChIKey of 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is STFOXMWIYZJAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N6OS/c24-17-12-8-13(10-4-2-1-3-5-10)25-16(12)18-14-7-6-11(9-23(14)17)15-19-21-22-20-15/h1-9H,(H,19,20,21,22).
What are the key properties of 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 346.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 12862381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).