8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile

C10H5N3S — CID 171761461

IUPAC8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile
SMILESN#Cc1cncc2c1SC1=CN=C2C1
InChIInChI=1S/C10H5N3S/c11-2-6-3-12-5-8-9-1-7(4-13-9)14-10(6)8/h3-5H,1H2
InChIKeyKOEYCYJIZXPDLB-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.09
Rot. Bonds

About 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile

8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile (PubChem CID 171761461) has the molecular formula C10H5N3S and a molecular weight of 199.24 g/mol. Its IUPAC name is 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile.

Molecular Properties

Compound Name8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile
PubChem CID171761461
Molecular FormulaC10H5N3S
Molecular Weight199.24 g/mol
Exact Mass199.02
IUPAC Name8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile
SMILESN#Cc1cncc2c1SC1=CN=C2C1
InChIInChI=1S/C10H5N3S/c11-2-6-3-12-5-8-9-1-7(4-13-9)14-10(6)8/h3-5H,1H2
InChIKeyKOEYCYJIZXPDLB-UHFFFAOYSA-N
XLogP2.09
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile
CID 82398295
2,3-dihydrothieno[3,2-c]pyridine-7-carbonitrile
CID 84651424
4-phenylpyridine-3,5-dicarbonitrile
CID 66612265
3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 82375950
4-amino-5-(1H-indol-5-yl)pyridine-3-carbonitrile
CID 66921057
5-(difluoromethyl)-4-fluoropyridine-3-carbonitrile
CID 130095790
4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
CID 68947176
thieno[2,3-c]pyridine-4-carbonitrile
CID 130119654
4-(ethylamino)-5-phenylpyridine-3-carbonitrile
CID 69411207
5-amino-4-chloropyridine-3-carbonitrile
CID 99981294
5-fluoro-4-phenylpyridine-3-carbonitrile
CID 84668137
3-(4-chlorophenyl)pyridine-4-carbonitrile
CID 124706969

Frequently Asked Questions

What is the IUPAC name of 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile?
The IUPAC name of 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile (CID 171761461) is 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile.
What is the SMILES notation for 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile?
The canonical SMILES for 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile is N#Cc1cncc2c1SC1=CN=C2C1.
What is the InChIKey of 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile?
The InChIKey is KOEYCYJIZXPDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3S/c11-2-6-3-12-5-8-9-1-7(4-13-9)14-10(6)8/h3-5H,1H2.
What are the key properties of 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile?
8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile has a molecular weight of 199.24 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile is sourced from PubChem (CID 171761461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).