11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

C10H11N3S — CID 82270195

IUPAC11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCc1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C10H11N3S/c1-6-5-9-11-8-4-2-3-7(8)10(14)13(9)12-6/h5,12H,2-4H2,1H3
InChIKeyKZYFFSLDTBIPHJ-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.19
Rot. Bonds

About 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 82270195) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID82270195
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCc1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C10H11N3S/c1-6-5-9-11-8-4-2-3-7(8)10(14)13(9)12-6/h5,12H,2-4H2,1H3
InChIKeyKZYFFSLDTBIPHJ-UHFFFAOYSA-N
XLogP2.19
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione 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

11-(Trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270199
2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270230
2-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 70405325
5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270035
2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270036
2-cyclopropyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270037
2-cyclohexyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270039
5-methyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270041
2-cyclobutyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270042
2-cyclopentyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270043
5-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270073
5-ethyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270074

Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 82270195) is 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.
What is the SMILES notation for 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is Cc1cc2nc3c(c(=S)n2[nH]1)CCC3.
What is the InChIKey of 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is KZYFFSLDTBIPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-6-5-9-11-8-4-2-3-7(8)10(14)13(9)12-6/h5,12H,2-4H2,1H3.
What are the key properties of 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 205.29 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 82270195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).