5-methyl-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

C12H8N6OS — CID 12862376

IUPAC5-methyl-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
SMILESCc1cc2c(=O)n3cc(-c4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C12H8N6OS/c1-6-4-8-11(20-6)13-9-3-2-7(5-18(9)12(8)19)10-14-16-17-15-10/h2-5H,1H3,(H,14,15,16,17)
InChIKeyNUWRIOPBJHHKMO-UHFFFAOYSA-N
MW284.30 g/mol
LogP1.40
Rot. Bonds1

About 5-methyl-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-methyl-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 12862376) has the molecular formula C12H8N6OS and a molecular weight of 284.30 g/mol. Its IUPAC name is 5-methyl-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-methyl-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 CID12862376
Molecular FormulaC12H8N6OS
Molecular Weight284.30 g/mol
Exact Mass284.05
IUPAC Name5-methyl-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
SMILESCc1cc2c(=O)n3cc(-c4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C12H8N6OS/c1-6-4-8-11(20-6)13-9-3-2-7(5-18(9)12(8)19)10-14-16-17-15-10/h2-5H,1H3,(H,14,15,16,17)
InChIKeyNUWRIOPBJHHKMO-UHFFFAOYSA-N
XLogP1.40
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-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-methyl-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 12862376) is 5-methyl-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-methyl-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-methyl-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 Cc1cc2c(=O)n3cc(-c4nn[nH]n4)ccc3nc2s1.
What is the InChIKey of 5-methyl-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 NUWRIOPBJHHKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6OS/c1-6-4-8-11(20-6)13-9-3-2-7(5-18(9)12(8)19)10-14-16-17-15-10/h2-5H,1H3,(H,14,15,16,17).
What are the key properties of 5-methyl-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-methyl-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 284.30 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-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 12862376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).