3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene

C9H5N5S — CID 12735607

IUPAC3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene
SMILESc1cc2c3nnnn3c3ccsc3n2c1
InChIInChI=1S/C9H5N5S/c1-2-6-8-10-11-12-14(8)7-3-5-15-9(7)13(6)4-1/h1-5H
InChIKeyALERAQHHYKRTLH-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.59
Rot. Bonds

About 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene

3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene (PubChem CID 12735607) has the molecular formula C9H5N5S and a molecular weight of 215.24 g/mol. Its IUPAC name is 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene.

Molecular Properties

Compound Name3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene
PubChem CID12735607
Molecular FormulaC9H5N5S
Molecular Weight215.24 g/mol
Exact Mass215.03
IUPAC Name3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene
SMILESc1cc2c3nnnn3c3ccsc3n2c1
InChIInChI=1S/C9H5N5S/c1-2-6-8-10-11-12-14(8)7-3-5-15-9(7)13(6)4-1/h1-5H
InChIKeyALERAQHHYKRTLH-UHFFFAOYSA-N
XLogP1.59
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one
CID 13182984
10-methyl-2,3,4,5,8,9,11-heptazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene
CID 12933159
tetrazolo[1,5-a]quinoline-4,5-diamine
CID 22254489
5,8-dithiophen-2-yltetrazolo[1,5-a]pyridine
CID 122369491
tetrazolo[5,1-c][1,4]benzoxazin-4-one
CID 11095347
10-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 12689849
N-benzyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 15418483
8-methylsulfanyl-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 13182988
carbanide;iridium;12H-tetrazolo[1,5-f]phenanthridin-12-ide;yttrium
CID 58162743
4-(3,6-ditert-butylcarbazol-9-yl)tetrazolo[1,5-a]quinoxaline
CID 172994583
2-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenol
CID 135458511
4-benzyl-5-chlorotetrazolo[1,5-a]quinoline
CID 2785135

Frequently Asked Questions

What is the IUPAC name of 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene?
The IUPAC name of 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene (CID 12735607) is 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene.
What is the SMILES notation for 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene?
The canonical SMILES for 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene is c1cc2c3nnnn3c3ccsc3n2c1.
What is the InChIKey of 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene?
The InChIKey is ALERAQHHYKRTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N5S/c1-2-6-8-10-11-12-14(8)7-3-5-15-9(7)13(6)4-1/h1-5H.
What are the key properties of 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene?
3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene has a molecular weight of 215.24 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-1,7,8,9,10-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12,14-hexaene is sourced from PubChem (CID 12735607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).