5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione

C12H10N4S — CID 685093

IUPAC5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESC=CCn1c2ccccc2c2n[nH]c(=S)nc21
InChIInChI=1S/C12H10N4S/c1-2-7-16-9-6-4-3-5-8(9)10-11(16)13-12(17)15-14-10/h2-6H,1,7H2,(H,13,15,17)
InChIKeyDOVCOZLCUCPOIE-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.83
Rot. Bonds2

About 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione

5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 685093) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID685093
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESC=CCn1c2ccccc2c2n[nH]c(=S)nc21
InChIInChI=1S/C12H10N4S/c1-2-7-16-9-6-4-3-5-8(9)10-11(16)13-12(17)15-14-10/h2-6H,1,7H2,(H,13,15,17)
InChIKeyDOVCOZLCUCPOIE-UHFFFAOYSA-N
XLogP2.83
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid
CID 685919
5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol
CID 685094
5-ethyl-8-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 718205
5H-[1,2,4]Triazino[5,6-b]indole-3-thiol
CID 135403808
8-Fluoro-5-phenethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941673
5-benzyl-2-methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 2816440
8-Bromo-2,3-dihydro-5H-AS-triazino(5,6-B)indole-3-thione
CID 135401551
5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ol
CID 776913
2,5-Dihydro-5-(2-phenylethyl)-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 700555
9-(2-Diethylamino-ethyl)-9H-1,3,4,9-tetraaza-fluorene-2-thiol
CID 937851
8-Methyl-5-propyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941411
5-ethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 752131

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (CID 685093) is 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is C=CCn1c2ccccc2c2n[nH]c(=S)nc21.
What is the InChIKey of 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is DOVCOZLCUCPOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c1-2-7-16-9-6-4-3-5-8(9)10-11(16)13-12(17)15-14-10/h2-6H,1,7H2,(H,13,15,17).
What are the key properties of 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 242.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 685093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).