4,5-dimethyl-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

C13H10N6OS — CID 12862382

IUPAC4,5-dimethyl-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
SMILESCc1sc2nc3ccc(-c4nn[nH]n4)cn3c(=O)c2c1C
InChIInChI=1S/C13H10N6OS/c1-6-7(2)21-12-10(6)13(20)19-5-8(3-4-9(19)14-12)11-15-17-18-16-11/h3-5H,1-2H3,(H,15,16,17,18)
InChIKeyUJQCUXXVTCMAJD-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.71
Rot. Bonds1

About 4,5-dimethyl-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

4,5-dimethyl-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 12862382) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 4,5-dimethyl-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 Name4,5-dimethyl-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 CID12862382
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name4,5-dimethyl-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
SMILESCc1sc2nc3ccc(-c4nn[nH]n4)cn3c(=O)c2c1C
InChIInChI=1S/C13H10N6OS/c1-6-7(2)21-12-10(6)13(20)19-5-8(3-4-9(19)14-12)11-15-17-18-16-11/h3-5H,1-2H3,(H,15,16,17,18)
InChIKeyUJQCUXXVTCMAJD-UHFFFAOYSA-N
XLogP1.71
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,5-dimethyl-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 with MolForge

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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
2,3-Dimethyl-7-pyrrolidino-thieno[1,2]pyrimido[4,5-c]pyridazin-4-one
CID 5307465
2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]thieno-[2,3-d]pyrimidine-7-carboxamide
CID 12862368
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-phenyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862381
2-methyl-4-oxo-N-1H-tetrazol-5-yl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carboxamide
CID 12862383
2-ethyl-4-oxo-N-1H-tetrazol-5-yl-4H-pyrido[1,2-a]thieno[2,3-d] pyrimidine-7-carboxamide
CID 12862384
2-(1-methylethyl)-4-oxo-N-1H-tetrazol-5-yl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carboxamide
CID 12862385

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-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 4,5-dimethyl-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 12862382) is 4,5-dimethyl-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 4,5-dimethyl-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 4,5-dimethyl-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 Cc1sc2nc3ccc(-c4nn[nH]n4)cn3c(=O)c2c1C.
What is the InChIKey of 4,5-dimethyl-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 UJQCUXXVTCMAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS/c1-6-7(2)21-12-10(6)13(20)19-5-8(3-4-9(19)14-12)11-15-17-18-16-11/h3-5H,1-2H3,(H,15,16,17,18).
What are the key properties of 4,5-dimethyl-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?
4,5-dimethyl-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 298.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-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 12862382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).