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

C10H9N5S — CID 135704460

IUPAC4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cc3ccccc3[nH]2)n[nH]c1=S
InChIInChI=1S/C10H9N5S/c11-15-9(13-14-10(15)16)8-5-6-3-1-2-4-7(6)12-8/h1-5,12H,11H2,(H,14,16)
InChIKeyOBULITBSESJPHK-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.80
Rot. Bonds1

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

4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135704460) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135704460
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cc3ccccc3[nH]2)n[nH]c1=S
InChIInChI=1S/C10H9N5S/c11-15-9(13-14-10(15)16)8-5-6-3-1-2-4-7(6)12-8/h1-5,12H,11H2,(H,14,16)
InChIKeyOBULITBSESJPHK-UHFFFAOYSA-N
XLogP1.80
TPSA75.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione (CID 135704460) is 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2cc3ccccc3[nH]2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OBULITBSESJPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c11-15-9(13-14-10(15)16)8-5-6-3-1-2-4-7(6)12-8/h1-5,12H,11H2,(H,14,16).
What are the key properties of 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 231.28 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135704460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).