11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

C14H19N3S — CID 82270202

IUPAC11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCCC(CC)c1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C14H19N3S/c1-3-9(4-2)12-8-13-15-11-7-5-6-10(11)14(18)17(13)16-12/h8-9,16H,3-7H2,1-2H3
InChIKeyQJVIEFKDEIMVCZ-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.78
Rot. Bonds3

About 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 82270202) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID82270202
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCCC(CC)c1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C14H19N3S/c1-3-9(4-2)12-8-13-15-11-7-5-6-10(11)14(18)17(13)16-12/h8-9,16H,3-7H2,1-2H3
InChIKeyQJVIEFKDEIMVCZ-UHFFFAOYSA-N
XLogP3.78
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270145
2-cyclopentyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270147
11-(Trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270199
2-cyclohexyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270039
5-methyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270041
2-cyclobutyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270042
2-cyclopentyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270043
2-cyclohexyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270078
5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270080
2-cyclobutyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270081
2-cyclopentyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270082
2-propan-2-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270108

Frequently Asked Questions

What is the IUPAC name of 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 82270202) is 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.
What is the SMILES notation for 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is CCC(CC)c1cc2nc3c(c(=S)n2[nH]1)CCC3.
What is the InChIKey of 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is QJVIEFKDEIMVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-9(4-2)12-8-13-15-11-7-5-6-10(11)14(18)17(13)16-12/h8-9,16H,3-7H2,1-2H3.
What are the key properties of 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 261.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 82270202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).