1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol

C13H21N3S — CID 166809412

IUPAC1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol
SMILESCCC1C2CCc3nnn(C(C)S)c3CCC12
InChIInChI=1S/C13H21N3S/c1-3-9-10-4-6-12-13(7-5-11(9)10)16(8(2)17)15-14-12/h8-11,17H,3-7H2,1-2H3
InChIKeyKGPGTBKKYRWYFO-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.88
Rot. Bonds2

About 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol

1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol (PubChem CID 166809412) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol.

Molecular Properties

Compound Name1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol
PubChem CID166809412
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol
SMILESCCC1C2CCc3nnn(C(C)S)c3CCC12
InChIInChI=1S/C13H21N3S/c1-3-9-10-4-6-12-13(7-5-11(9)10)16(8(2)17)15-14-12/h8-11,17H,3-7H2,1-2H3
InChIKeyKGPGTBKKYRWYFO-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-5-methyl-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 155459933
5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 166730135
(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 167034960
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate
CID 166809490
(4R,6S)-5-(2-methylbutan-2-yl)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 170256449
[12-(1-sulfanylethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 163538612
[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate
CID 166809508
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 161490127
[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate
CID 166809514
[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
CID 126546233
5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 122647198
(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate
CID 166809417

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol?
The IUPAC name of 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol (CID 166809412) is 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol.
What is the SMILES notation for 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol?
The canonical SMILES for 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol is CCC1C2CCc3nnn(C(C)S)c3CCC12.
What is the InChIKey of 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol?
The InChIKey is KGPGTBKKYRWYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-9-10-4-6-12-13(7-5-11(9)10)16(8(2)17)15-14-12/h8-11,17H,3-7H2,1-2H3.
What are the key properties of 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol?
1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol has a molecular weight of 251.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol is sourced from PubChem (CID 166809412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).