3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol

C6H12N4S2 — CID 582541

IUPAC3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol
SMILESCn1nc(N)nc1SCCCS
InChIInChI=1S/C6H12N4S2/c1-10-6(8-5(7)9-10)12-4-2-3-11/h11H,2-4H2,1H3,(H2,7,9)
InChIKeyZSSDVDGCXHTXLJ-UHFFFAOYSA-N
MW204.32 g/mol
LogP0.81
Rot. Bonds4

About 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol

3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol (PubChem CID 582541) has the molecular formula C6H12N4S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol.

Molecular Properties

Compound Name3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol
PubChem CID582541
Molecular FormulaC6H12N4S2
Molecular Weight204.32 g/mol
Exact Mass204.05
IUPAC Name3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol
SMILESCn1nc(N)nc1SCCCS
InChIInChI=1S/C6H12N4S2/c1-10-6(8-5(7)9-10)12-4-2-3-11/h11H,2-4H2,1H3,(H2,7,9)
InChIKeyZSSDVDGCXHTXLJ-UHFFFAOYSA-N
XLogP0.81
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol?
The IUPAC name of 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol (CID 582541) is 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol.
What is the SMILES notation for 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol?
The canonical SMILES for 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol is Cn1nc(N)nc1SCCCS.
What is the InChIKey of 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol?
The InChIKey is ZSSDVDGCXHTXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S2/c1-10-6(8-5(7)9-10)12-4-2-3-11/h11H,2-4H2,1H3,(H2,7,9).
What are the key properties of 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol?
3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol has a molecular weight of 204.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-methyl-1,2,4-triazol-3-yl)sulfanyl]propane-1-thiol is sourced from PubChem (CID 582541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).