3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione

C4H7N3OS — CID 15080909

IUPAC3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CO)n[nH]c1=S
InChIInChI=1S/C4H7N3OS/c1-7-3(2-8)5-6-4(7)9/h8H,2H2,1H3,(H,6,9)
InChIKeyIBWZWRZRXBVCRS-UHFFFAOYSA-N
MW145.19 g/mol
LogP-0.03
Rot. Bonds1

About 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 15080909) has the molecular formula C4H7N3OS and a molecular weight of 145.19 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID15080909
Molecular FormulaC4H7N3OS
Molecular Weight145.19 g/mol
Exact Mass145.03
IUPAC Name3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CO)n[nH]c1=S
InChIInChI=1S/C4H7N3OS/c1-7-3(2-8)5-6-4(7)9/h8H,2H2,1H3,(H,6,9)
InChIKeyIBWZWRZRXBVCRS-UHFFFAOYSA-N
XLogP-0.03
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 15080909) is 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CO)n[nH]c1=S.
What is the InChIKey of 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IBWZWRZRXBVCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3OS/c1-7-3(2-8)5-6-4(7)9/h8H,2H2,1H3,(H,6,9).
What are the key properties of 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 145.19 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 15080909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).