1-methyltriazole-4-thiol

C3H5N3S — CID 19842111

IUPAC1-methyltriazole-4-thiol
SMILESCn1cc(S)nn1
InChIInChI=1S/C3H5N3S/c1-6-2-3(7)4-5-6/h2,7H,1H3
InChIKeyGPMKRLQZBACPED-UHFFFAOYSA-N
MW115.16 g/mol
LogP0.10
Rot. Bonds

About 1-methyltriazole-4-thiol

1-methyltriazole-4-thiol (PubChem CID 19842111) has the molecular formula C3H5N3S and a molecular weight of 115.16 g/mol. Its IUPAC name is 1-methyltriazole-4-thiol.

Molecular Properties

Compound Name1-methyltriazole-4-thiol
PubChem CID19842111
Molecular FormulaC3H5N3S
Molecular Weight115.16 g/mol
Exact Mass115.02
IUPAC Name1-methyltriazole-4-thiol
SMILESCn1cc(S)nn1
InChIInChI=1S/C3H5N3S/c1-6-2-3(7)4-5-6/h2,7H,1H3
InChIKeyGPMKRLQZBACPED-UHFFFAOYSA-N
XLogP0.10
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyltriazole-4-thiol?
The IUPAC name of 1-methyltriazole-4-thiol (CID 19842111) is 1-methyltriazole-4-thiol.
What is the SMILES notation for 1-methyltriazole-4-thiol?
The canonical SMILES for 1-methyltriazole-4-thiol is Cn1cc(S)nn1.
What is the InChIKey of 1-methyltriazole-4-thiol?
The InChIKey is GPMKRLQZBACPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3S/c1-6-2-3(7)4-5-6/h2,7H,1H3.
What are the key properties of 1-methyltriazole-4-thiol?
1-methyltriazole-4-thiol has a molecular weight of 115.16 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyltriazole-4-thiol is sourced from PubChem (CID 19842111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).