2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol

C16H15N3OS — CID 166128242

IUPAC2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
SMILESCN1CCc2sc3nnc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C16H15N3OS/c1-19-7-6-15-12(9-19)11-8-13(17-18-16(11)21-15)10-4-2-3-5-14(10)20/h2-5,8,20H,6-7,9H2,1H3
InChIKeyAAMRTTIYZZEXNK-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.05
Rot. Bonds1

About 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol

2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol (PubChem CID 166128242) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol.

Molecular Properties

Compound Name2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
PubChem CID166128242
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
SMILESCN1CCc2sc3nnc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C16H15N3OS/c1-19-7-6-15-12(9-19)11-8-13(17-18-16(11)21-15)10-4-2-3-5-14(10)20/h2-5,8,20H,6-7,9H2,1H3
InChIKeyAAMRTTIYZZEXNK-UHFFFAOYSA-N
XLogP3.05
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-2-[7-(1-methylpiperidin-3-yl)thieno[3,2-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 172244377
2-[4-[(3R)-1-methylpiperidin-3-yl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 176166471
2-[4-methyl-7-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)thieno[3,2-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177933177
2-[4-methyl-7-[(3R)-1-methylpiperidin-3-yl]thieno[3,2-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177933208
3-methyl-2-[7-[(3S)-1-methylpiperidin-3-yl]thieno[3,2-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177933229
2-[4-methyl-7-[(3S)-1-methylpiperidin-3-yl]thieno[3,2-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177933236
3-methyl-2-[7-[(3R)-1-methylpiperidin-3-yl]thieno[3,2-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177933237
2-[4-Cyclopropyl-7-(1-methylpiperidin-3-yl)thieno[3,2-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177933289
5-Hydroxy-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonitrile
CID 100945026
3,4-Diphenylthieno[2,3-c]pyridazin-5-ol
CID 6401461
CID 166127899
CID 166127899
2-[(6R)-6-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-c]pyridazin-3-yl]phenol
CID 166127910

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol?
The IUPAC name of 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol (CID 166128242) is 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol.
What is the SMILES notation for 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol?
The canonical SMILES for 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol is CN1CCc2sc3nnc(-c4ccccc4O)cc3c2C1.
What is the InChIKey of 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol?
The InChIKey is AAMRTTIYZZEXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-19-7-6-15-12(9-19)11-8-13(17-18-16(11)21-15)10-4-2-3-5-14(10)20/h2-5,8,20H,6-7,9H2,1H3.
What are the key properties of 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol?
2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol has a molecular weight of 297.38 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol is sourced from PubChem (CID 166128242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).