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

C5H6N6S2 — CID 131223478

IUPAC3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1csnn1
InChIInChI=1S/C5H6N6S2/c6-4-8-9-5(12)11(4)1-3-2-13-10-7-3/h2H,1H2,(H2,6,8)(H,9,12)
InChIKeyCOWUTPQIKCKCMP-UHFFFAOYSA-N
MW214.28 g/mol
LogP0.42
Rot. Bonds2

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

3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 131223478) has the molecular formula C5H6N6S2 and a molecular weight of 214.28 g/mol. Its IUPAC name is 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID131223478
Molecular FormulaC5H6N6S2
Molecular Weight214.28 g/mol
Exact Mass214.01
IUPAC Name3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1csnn1
InChIInChI=1S/C5H6N6S2/c6-4-8-9-5(12)11(4)1-3-2-13-10-7-3/h2H,1H2,(H2,6,8)(H,9,12)
InChIKeyCOWUTPQIKCKCMP-UHFFFAOYSA-N
XLogP0.42
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 131223478) is 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1Cc1csnn1.
What is the InChIKey of 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is COWUTPQIKCKCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6S2/c6-4-8-9-5(12)11(4)1-3-2-13-10-7-3/h2H,1H2,(H2,6,8)(H,9,12).
What are the key properties of 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 214.28 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 131223478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).