2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol

C3H7N3S — CID 22359599

IUPAC2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol
SMILESCN1NC=NC1S
InChIInChI=1S/C3H7N3S/c1-6-3(7)4-2-5-6/h2-3,7H,1H3,(H,4,5)
InChIKeyDQSPQIPLFYIAFQ-UHFFFAOYSA-N
MW117.18 g/mol
LogP-0.32
Rot. Bonds

About 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol

2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol (PubChem CID 22359599) has the molecular formula C3H7N3S and a molecular weight of 117.18 g/mol. Its IUPAC name is 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol.

Molecular Properties

Compound Name2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol
PubChem CID22359599
Molecular FormulaC3H7N3S
Molecular Weight117.18 g/mol
Exact Mass117.04
IUPAC Name2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol
SMILESCN1NC=NC1S
InChIInChI=1S/C3H7N3S/c1-6-3(7)4-2-5-6/h2-3,7H,1H3,(H,4,5)
InChIKeyDQSPQIPLFYIAFQ-UHFFFAOYSA-N
XLogP-0.32
TPSA27.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
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 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol?
The IUPAC name of 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol (CID 22359599) is 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol.
What is the SMILES notation for 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol?
The canonical SMILES for 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol is CN1NC=NC1S.
What is the InChIKey of 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol?
The InChIKey is DQSPQIPLFYIAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3S/c1-6-3(7)4-2-5-6/h2-3,7H,1H3,(H,4,5).
What are the key properties of 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol?
2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol has a molecular weight of 117.18 g/mol, XLogP of -0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dihydro-1,2,4-triazole-3-thiol is sourced from PubChem (CID 22359599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).