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

C15H13N3OS — CID 166127952

IUPAC2-(8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
SMILESOc1ccccc1-c1cc2c3c(sc2nn1)CCNC3
InChIInChI=1S/C15H13N3OS/c19-13-4-2-1-3-9(13)12-7-10-11-8-16-6-5-14(11)20-15(10)18-17-12/h1-4,7,16,19H,5-6,8H2
InChIKeyIRSRHGJTPOVVST-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.71
Rot. Bonds1

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

2-(8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol (PubChem CID 166127952) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-(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-(8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
PubChem CID166127952
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name2-(8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol
SMILESOc1ccccc1-c1cc2c3c(sc2nn1)CCNC3
InChIInChI=1S/C15H13N3OS/c19-13-4-2-1-3-9(13)12-7-10-11-8-16-6-5-14(11)20-15(10)18-17-12/h1-4,7,16,19H,5-6,8H2
InChIKeyIRSRHGJTPOVVST-UHFFFAOYSA-N
XLogP2.71
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(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-(8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol (CID 166127952) is 2-(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-(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-(8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol is Oc1ccccc1-c1cc2c3c(sc2nn1)CCNC3.
What is the InChIKey of 2-(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 IRSRHGJTPOVVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-13-4-2-1-3-9(13)12-7-10-11-8-16-6-5-14(11)20-15(10)18-17-12/h1-4,7,16,19H,5-6,8H2.
What are the key properties of 2-(8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl)phenol?
2-(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 283.36 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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 166127952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).