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

C9H8ClN3S — CID 166128099

IUPAC12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
SMILESClc1cc2c3c(sc2nn1)CCNC3
InChIInChI=1S/C9H8ClN3S/c10-8-3-5-6-4-11-2-1-7(6)14-9(5)13-12-8/h3,11H,1-2,4H2
InChIKeyQUIBKLAWQJWVPI-UHFFFAOYSA-N
MW225.70 g/mol
LogP1.99
Rot. Bonds

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

12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene (PubChem CID 166128099) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene.

Molecular Properties

Compound Name12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
PubChem CID166128099
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
SMILESClc1cc2c3c(sc2nn1)CCNC3
InChIInChI=1S/C9H8ClN3S/c10-8-3-5-6-4-11-2-1-7(6)14-9(5)13-12-8/h3,11H,1-2,4H2
InChIKeyQUIBKLAWQJWVPI-UHFFFAOYSA-N
XLogP1.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene?
The IUPAC name of 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene (CID 166128099) is 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene.
What is the SMILES notation for 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene?
The canonical SMILES for 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene is Clc1cc2c3c(sc2nn1)CCNC3.
What is the InChIKey of 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene?
The InChIKey is QUIBKLAWQJWVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-8-3-5-6-4-11-2-1-7(6)14-9(5)13-12-8/h3,11H,1-2,4H2.
What are the key properties of 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene?
12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene has a molecular weight of 225.70 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene is sourced from PubChem (CID 166128099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).