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

C4H9N5S — CID 13210489

IUPAC4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
SMILESNCCc1n[nH]c(=S)n1N
InChIInChI=1S/C4H9N5S/c5-2-1-3-7-8-4(10)9(3)6/h1-2,5-6H2,(H,8,10)
InChIKeyGPWACXVBSLOGMM-UHFFFAOYSA-N
MW159.22 g/mol
LogP-0.84
Rot. Bonds2

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

4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 13210489) has the molecular formula C4H9N5S and a molecular weight of 159.22 g/mol. Its IUPAC name is 4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
PubChem CID13210489
Molecular FormulaC4H9N5S
Molecular Weight159.22 g/mol
Exact Mass159.06
IUPAC Name4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
SMILESNCCc1n[nH]c(=S)n1N
InChIInChI=1S/C4H9N5S/c5-2-1-3-7-8-4(10)9(3)6/h1-2,5-6H2,(H,8,10)
InChIKeyGPWACXVBSLOGMM-UHFFFAOYSA-N
XLogP-0.84
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.22
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-aminoethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione (CID 13210489) is 4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione is NCCc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GPWACXVBSLOGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N5S/c5-2-1-3-7-8-4(10)9(3)6/h1-2,5-6H2,(H,8,10).
What are the key properties of 4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 159.22 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 13210489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).