4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione

C12H13N5S — CID 11108047

IUPAC4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCc2c[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C12H13N5S/c13-17-11(15-16-12(17)18)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-4,7,14H,5-6,13H2,(H,16,18)
InChIKeyKAIXNQOLQNOBGA-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.92
Rot. Bonds3

About 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 11108047) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID11108047
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCc2c[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C12H13N5S/c13-17-11(15-16-12(17)18)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-4,7,14H,5-6,13H2,(H,16,18)
InChIKeyKAIXNQOLQNOBGA-UHFFFAOYSA-N
XLogP1.92
TPSA75.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3287082
5-[2-(1H-indol-3-yl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 86272987
3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 86272985
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 58608980
3-(1H-indol-3-yl)propanethioamide
CID 3979253
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
3-[2-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 141222619
4-(1H-indol-3-yl)butan-1-amine;hydrochloride
CID 53439494
1H-indol-3-ylmethanamine;hydrochloride
CID 52986033
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 11108047) is 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is Nn1c(CCc2c[nH]c3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KAIXNQOLQNOBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c13-17-11(15-16-12(17)18)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-4,7,14H,5-6,13H2,(H,16,18).
What are the key properties of 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 259.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11108047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).