17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene

C14H7N3S2 — CID 10016581

IUPAC17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene
SMILESc1ccc2c(c1)c1c3ccsc3sc1c1nncn21
InChIInChI=1S/C14H7N3S2/c1-2-4-10-8(3-1)11-9-5-6-18-14(9)19-12(11)13-16-15-7-17(10)13/h1-7H
InChIKeyWMDBOVFIVMQFTP-UHFFFAOYSA-N
MW281.37 g/mol
LogP4.31
Rot. Bonds

About 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene

17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene (PubChem CID 10016581) has the molecular formula C14H7N3S2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene.

Molecular Properties

Compound Name17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene
PubChem CID10016581
Molecular FormulaC14H7N3S2
Molecular Weight281.37 g/mol
Exact Mass281.01
IUPAC Name17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene
SMILESc1ccc2c(c1)c1c3ccsc3sc1c1nncn21
InChIInChI=1S/C14H7N3S2/c1-2-4-10-8(3-1)11-9-5-6-18-14(9)19-12(11)13-16-15-7-17(10)13/h1-7H
InChIKeyWMDBOVFIVMQFTP-UHFFFAOYSA-N
XLogP4.31
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene?
The IUPAC name of 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene (CID 10016581) is 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene.
What is the SMILES notation for 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene?
The canonical SMILES for 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene is c1ccc2c(c1)c1c3ccsc3sc1c1nncn21.
What is the InChIKey of 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene?
The InChIKey is WMDBOVFIVMQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3S2/c1-2-4-10-8(3-1)11-9-5-6-18-14(9)19-12(11)13-16-15-7-17(10)13/h1-7H.
What are the key properties of 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene?
17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene has a molecular weight of 281.37 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-dithia-3,4,6-triazapentacyclo[11.6.0.02,6.07,12.014,18]nonadeca-1(13),2,4,7,9,11,14(18),15-octaene is sourced from PubChem (CID 10016581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).