11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C15H11N5O2S — CID 17023439

IUPAC11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2c1C
InChIInChI=1S/C15H11N5O2S/c1-8-9(2)23-15-12(8)14-17-13(18-19(14)7-16-15)10-3-5-11(6-4-10)20(21)22/h3-7H,1-2H3
InChIKeyWPOKGALBUOUCJV-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.53
Rot. Bonds2

About 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 17023439) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID17023439
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC Name11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2c1C
InChIInChI=1S/C15H11N5O2S/c1-8-9(2)23-15-12(8)14-17-13(18-19(14)7-16-15)10-3-5-11(6-4-10)20(21)22/h3-7H,1-2H3
InChIKeyWPOKGALBUOUCJV-UHFFFAOYSA-N
XLogP3.53
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene 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

9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 360857
5,6-Dimethyl-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
CID 703850
4-[(1-Methyl-5-tetrazolyl)thio]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine
CID 44142139
11-Methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 46205484
N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118712223
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118712231
N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}thieno[2,3-d]pyrimidin-4-amine
CID 16360932
4-Nitrobenzaldehyde 5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-ylhydrazone
CID 9589739
2-(1,3-dimethyl-1H-pyrazol-5-yl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 866817
4-Benzylsulfanyl-1-p-tolyl-1H-pyrazolo[3,4-d]pyrimidine
CID 1957281
N-benzyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 145989431
2-(2-Methylphenyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 780663

Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 17023439) is 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1sc2ncn3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2c1C.
What is the InChIKey of 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is WPOKGALBUOUCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2S/c1-8-9(2)23-15-12(8)14-17-13(18-19(14)7-16-15)10-3-5-11(6-4-10)20(21)22/h3-7H,1-2H3.
What are the key properties of 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 325.35 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 17023439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).