4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione

C7H12N8S2 — CID 15829029

IUPAC4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCCc2n[nH]c(=S)n2N)n[nH]c1=S
InChIInChI=1S/C7H12N8S2/c8-14-4(10-12-6(14)16)2-1-3-5-11-13-7(17)15(5)9/h1-3,8-9H2,(H,12,16)(H,13,17)
InChIKeyAAGFTMXXXIBLMO-UHFFFAOYSA-N
MW272.36 g/mol
LogP-0.20
Rot. Bonds4

About 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione (PubChem CID 15829029) has the molecular formula C7H12N8S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
PubChem CID15829029
Molecular FormulaC7H12N8S2
Molecular Weight272.36 g/mol
Exact Mass272.06
IUPAC Name4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCCc2n[nH]c(=S)n2N)n[nH]c1=S
InChIInChI=1S/C7H12N8S2/c8-14-4(10-12-6(14)16)2-1-3-5-11-13-7(17)15(5)9/h1-3,8-9H2,(H,12,16)(H,13,17)
InChIKeyAAGFTMXXXIBLMO-UHFFFAOYSA-N
XLogP-0.20
TPSA119.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione (CID 15829029) is 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione is Nn1c(CCCc2n[nH]c(=S)n2N)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AAGFTMXXXIBLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N8S2/c8-14-4(10-12-6(14)16)2-1-3-5-11-13-7(17)15(5)9/h1-3,8-9H2,(H,12,16)(H,13,17).
What are the key properties of 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 272.36 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 15829029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).