13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

C14H9N3S — CID 827102

IUPAC13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESc1ccc2c(c1)Sc1ccccc1-n1cnnc1-2
InChIInChI=1S/C14H9N3S/c1-3-7-12-10(5-1)14-16-15-9-17(14)11-6-2-4-8-13(11)18-12/h1-9H
InChIKeyUYWXVAJGELGXNY-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.40
Rot. Bonds

About 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (PubChem CID 827102) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
PubChem CID827102
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESc1ccc2c(c1)Sc1ccccc1-n1cnnc1-2
InChIInChI=1S/C14H9N3S/c1-3-7-12-10(5-1)14-16-15-9-17(14)11-6-2-4-8-13(11)18-12/h1-9H
InChIKeyUYWXVAJGELGXNY-UHFFFAOYSA-N
XLogP3.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The IUPAC name of 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (CID 827102) is 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The canonical SMILES for 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is c1ccc2c(c1)Sc1ccccc1-n1cnnc1-2.
What is the InChIKey of 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The InChIKey is UYWXVAJGELGXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c1-3-7-12-10(5-1)14-16-15-9-17(14)11-6-2-4-8-13(11)18-12/h1-9H.
What are the key properties of 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene has a molecular weight of 251.31 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 827102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).