5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide

C13H9N7O2S — CID 12862383

IUPAC5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCc1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C13H9N7O2S/c1-6-4-8-11(23-6)14-9-3-2-7(5-20(9)12(8)22)10(21)15-13-16-18-19-17-13/h2-5H,1H3,(H2,15,16,17,18,19,21)
InChIKeyRZIDBOABYUTJMT-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.98
Rot. Bonds2

About 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide

5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (PubChem CID 12862383) has the molecular formula C13H9N7O2S and a molecular weight of 327.33 g/mol. Its IUPAC name is 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.

Molecular Properties

Compound Name5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
PubChem CID12862383
Molecular FormulaC13H9N7O2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCc1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C13H9N7O2S/c1-6-4-8-11(23-6)14-9-3-2-7(5-20(9)12(8)22)10(21)15-13-16-18-19-17-13/h2-5H,1H3,(H2,15,16,17,18,19,21)
InChIKeyRZIDBOABYUTJMT-UHFFFAOYSA-N
XLogP0.98
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The IUPAC name of 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (CID 12862383) is 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.
What is the SMILES notation for 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The canonical SMILES for 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is Cc1cc2c(=O)n3cc(C(=O)Nc4nn[nH]n4)ccc3nc2s1.
What is the InChIKey of 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The InChIKey is RZIDBOABYUTJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7O2S/c1-6-4-8-11(23-6)14-9-3-2-7(5-20(9)12(8)22)10(21)15-13-16-18-19-17-13/h2-5H,1H3,(H2,15,16,17,18,19,21).
What are the key properties of 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide has a molecular weight of 327.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-N-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is sourced from PubChem (CID 12862383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).