9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C12H11N3S — CID 16742382

IUPAC9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCCN1c2ccncc2Sc2ccncc21
InChIInChI=1S/C12H11N3S/c1-2-15-9-3-5-14-8-12(9)16-11-4-6-13-7-10(11)15/h3-8H,2H2,1H3
InChIKeyIHQAVVNPDKELIO-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.10
Rot. Bonds1

About 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 16742382) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID16742382
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCCN1c2ccncc2Sc2ccncc21
InChIInChI=1S/C12H11N3S/c1-2-15-9-3-5-14-8-12(9)16-11-4-6-13-7-10(11)15/h3-8H,2H2,1H3
InChIKeyIHQAVVNPDKELIO-UHFFFAOYSA-N
XLogP3.10
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine
CID 16742386
9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 46702209
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
2,9-dithia-5,13-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 11506792
10-(2-pyridin-3-ylethyl)phenothiazine
CID 134853152
1,3,3-triethylpyrrolo[3,2-c]pyridin-2-one
CID 59565017
1-ethyl-4H-pyrido[4,3-d][1,3]oxazin-2-one
CID 175778023
2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 121007987
(10-ethylphenothiazin-3-yl) formate
CID 174918286
10-(1,1-dimethyl-9-pyrido[4,3-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[4,3-b][1,4]benzothiazine
CID 68619141
4-(chloromethyl)-3-(3,5-diethylpyrazol-1-yl)pyridine
CID 105067574
3-ethyl-4H-pyridin-4-ide;rubidium(1+)
CID 176952431

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 16742382) is 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is CCN1c2ccncc2Sc2ccncc21.
What is the InChIKey of 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is IHQAVVNPDKELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-2-15-9-3-5-14-8-12(9)16-11-4-6-13-7-10(11)15/h3-8H,2H2,1H3.
What are the key properties of 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 229.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 16742382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).