4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene

C14H19N3S — CID 83086024

IUPAC4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene
SMILESCCN1CCc2nc3sc4c(n3c2C1)CCCC4
InChIInChI=1S/C14H19N3S/c1-2-16-8-7-10-12(9-16)17-11-5-3-4-6-13(11)18-14(17)15-10/h2-9H2,1H3
InChIKeyZYUJTQPAYLZSJJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.65
Rot. Bonds1

About 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene

4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene (PubChem CID 83086024) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene.

Molecular Properties

Compound Name4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene
PubChem CID83086024
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene
SMILESCCN1CCc2nc3sc4c(n3c2C1)CCCC4
InChIInChI=1S/C14H19N3S/c1-2-16-8-7-10-12(9-16)17-11-5-3-4-6-13(11)18-14(17)15-10/h2-9H2,1H3
InChIKeyZYUJTQPAYLZSJJ-UHFFFAOYSA-N
XLogP2.65
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene?
The IUPAC name of 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene (CID 83086024) is 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene.
What is the SMILES notation for 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene?
The canonical SMILES for 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene is CCN1CCc2nc3sc4c(n3c2C1)CCCC4.
What is the InChIKey of 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene?
The InChIKey is ZYUJTQPAYLZSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-16-8-7-10-12(9-16)17-11-5-3-4-6-13(11)18-14(17)15-10/h2-9H2,1H3.
What are the key properties of 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene?
4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene has a molecular weight of 261.39 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene is sourced from PubChem (CID 83086024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).