4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione

C5H8N8S2 — CID 139225402

IUPAC4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCn1nnnc1SCc1n[nH]c(=S)n1N
InChIInChI=1S/C5H8N8S2/c1-12-5(9-10-11-12)15-2-3-7-8-4(14)13(3)6/h2,6H2,1H3,(H,8,14)
InChIKeyWUKAXJCPEAGNLZ-UHFFFAOYSA-N
MW244.31 g/mol
LogP-0.53
Rot. Bonds3

About 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139225402) has the molecular formula C5H8N8S2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID139225402
Molecular FormulaC5H8N8S2
Molecular Weight244.31 g/mol
Exact Mass244.03
IUPAC Name4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCn1nnnc1SCc1n[nH]c(=S)n1N
InChIInChI=1S/C5H8N8S2/c1-12-5(9-10-11-12)15-2-3-7-8-4(14)13(3)6/h2,6H2,1H3,(H,8,14)
InChIKeyWUKAXJCPEAGNLZ-UHFFFAOYSA-N
XLogP-0.53
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 139225402) is 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is Cn1nnnc1SCc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WUKAXJCPEAGNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N8S2/c1-12-5(9-10-11-12)15-2-3-7-8-4(14)13(3)6/h2,6H2,1H3,(H,8,14).
What are the key properties of 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 244.31 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139225402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).