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

C12H14N8O2S2 — CID 5472204

IUPAC4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(COc2cccc(OCc3n[nH]c(=S)n3N)c2)n[nH]c1=S
InChIInChI=1S/C12H14N8O2S2/c13-19-9(15-17-11(19)23)5-21-7-2-1-3-8(4-7)22-6-10-16-18-12(24)20(10)14/h1-4H,5-6,13-14H2,(H,17,23)(H,18,24)
InChIKeyWGQZBCJAMJKUBV-UHFFFAOYSA-N
MW366.43 g/mol
LogP0.78
Rot. Bonds6

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

4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 5472204) has the molecular formula C12H14N8O2S2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]methyl]-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)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID5472204
Molecular FormulaC12H14N8O2S2
Molecular Weight366.43 g/mol
Exact Mass366.07
IUPAC Name4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(COc2cccc(OCc3n[nH]c(=S)n3N)c2)n[nH]c1=S
InChIInChI=1S/C12H14N8O2S2/c13-19-9(15-17-11(19)23)5-21-7-2-1-3-8(4-7)22-6-10-16-18-12(24)20(10)14/h1-4H,5-6,13-14H2,(H,17,23)(H,18,24)
InChIKeyWGQZBCJAMJKUBV-UHFFFAOYSA-N
XLogP0.78
TPSA137.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)methoxy]phenoxy]methyl]-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)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione (CID 5472204) is 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]methyl]-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)methoxy]phenoxy]methyl]-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)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione is Nn1c(COc2cccc(OCc3n[nH]c(=S)n3N)c2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WGQZBCJAMJKUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8O2S2/c13-19-9(15-17-11(19)23)5-21-7-2-1-3-8(4-7)22-6-10-16-18-12(24)20(10)14/h1-4H,5-6,13-14H2,(H,17,23)(H,18,24).
What are the key properties of 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 366.43 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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)methoxy]phenoxy]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5472204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).