5-propan-2-yl-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

C14H12N6OS — CID 12862379

IUPAC5-propan-2-yl-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
SMILESCC(C)c1cc2c(=O)n3cc(-c4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C14H12N6OS/c1-7(2)10-5-9-13(22-10)15-11-4-3-8(6-20(11)14(9)21)12-16-18-19-17-12/h3-7H,1-2H3,(H,16,17,18,19)
InChIKeyHHOIFTVMFBNXTF-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.21
Rot. Bonds2

About 5-propan-2-yl-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-propan-2-yl-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 12862379) has the molecular formula C14H12N6OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 5-propan-2-yl-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-propan-2-yl-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 CID12862379
Molecular FormulaC14H12N6OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name5-propan-2-yl-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
SMILESCC(C)c1cc2c(=O)n3cc(-c4nn[nH]n4)ccc3nc2s1
InChIInChI=1S/C14H12N6OS/c1-7(2)10-5-9-13(22-10)15-11-4-3-8(6-20(11)14(9)21)12-16-18-19-17-12/h3-7H,1-2H3,(H,16,17,18,19)
InChIKeyHHOIFTVMFBNXTF-UHFFFAOYSA-N
XLogP2.21
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-propan-2-yl-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

2-ethyl-4-oxo-4H-pyrido-[1,2-a]thieno[2,3-d]pyrimidine-7-carboxamide
CID 12862363
2-(1-methylethyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine 7-carboxamide
CID 12862365
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-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
2,3-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
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
2-Butyl-4-oxo-N-1H-tetrazol-5-yl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carboxamide
CID 12862386

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-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-propan-2-yl-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 12862379) is 5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)c1cc2c(=O)n3cc(-c4nn[nH]n4)ccc3nc2s1.
What is the InChIKey of 5-propan-2-yl-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 HHOIFTVMFBNXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS/c1-7(2)10-5-9-13(22-10)15-11-4-3-8(6-20(11)14(9)21)12-16-18-19-17-12/h3-7H,1-2H3,(H,16,17,18,19).
What are the key properties of 5-propan-2-yl-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-propan-2-yl-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 312.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-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 12862379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).