3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione

C12H15N5S — CID 64572384

IUPAC3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H15N5S/c13-11-14-15-12(18)17(11)10-5-3-9(4-6-10)16-7-1-2-8-16/h3-6H,1-2,7-8H2,(H2,13,14)(H,15,18)
InChIKeySINQLSKQYGRHFX-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.11
Rot. Bonds2

About 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64572384) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID64572384
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H15N5S/c13-11-14-15-12(18)17(11)10-5-3-9(4-6-10)16-7-1-2-8-16/h3-6H,1-2,7-8H2,(H2,13,14)(H,15,18)
InChIKeySINQLSKQYGRHFX-UHFFFAOYSA-N
XLogP2.11
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 64572384) is 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SINQLSKQYGRHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c13-11-14-15-12(18)17(11)10-5-3-9(4-6-10)16-7-1-2-8-16/h3-6H,1-2,7-8H2,(H2,13,14)(H,15,18).
What are the key properties of 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 261.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64572384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).