17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene

C14H8ClN3S — CID 3070976

IUPAC17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
SMILESClc1ccc2c(c1)-n1cnnc1-c1ccccc1S2
InChIInChI=1S/C14H8ClN3S/c15-9-5-6-13-11(7-9)18-8-16-17-14(18)10-3-1-2-4-12(10)19-13/h1-8H
InChIKeyUMQCIJDVLKRWSH-UHFFFAOYSA-N
MW285.76 g/mol
LogP4.05
Rot. Bonds

About 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene

17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene (PubChem CID 3070976) has the molecular formula C14H8ClN3S and a molecular weight of 285.76 g/mol. Its IUPAC name is 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene.

Molecular Properties

Compound Name17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
PubChem CID3070976
Molecular FormulaC14H8ClN3S
Molecular Weight285.76 g/mol
Exact Mass285.01
IUPAC Name17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
SMILESClc1ccc2c(c1)-n1cnnc1-c1ccccc1S2
InChIInChI=1S/C14H8ClN3S/c15-9-5-6-13-11(7-9)18-8-16-17-14(18)10-3-1-2-4-12(10)19-13/h1-8H
InChIKeyUMQCIJDVLKRWSH-UHFFFAOYSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?
The IUPAC name of 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene (CID 3070976) is 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene.
What is the SMILES notation for 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?
The canonical SMILES for 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene is Clc1ccc2c(c1)-n1cnnc1-c1ccccc1S2.
What is the InChIKey of 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?
The InChIKey is UMQCIJDVLKRWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3S/c15-9-5-6-13-11(7-9)18-8-16-17-14(18)10-3-1-2-4-12(10)19-13/h1-8H.
What are the key properties of 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?
17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene has a molecular weight of 285.76 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene is sourced from PubChem (CID 3070976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).