3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C10H11N3OS — CID 801567

IUPAC3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H11N3OS/c1-14-7-9-11-12-10(15)13(9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
InChIKeyPRXNKTGXESJDAU-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.08
Rot. Bonds3

About 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 801567) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID801567
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H11N3OS/c1-14-7-9-11-12-10(15)13(9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
InChIKeyPRXNKTGXESJDAU-UHFFFAOYSA-N
XLogP2.08
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
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-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 801567) is 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is COCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PRXNKTGXESJDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-14-7-9-11-12-10(15)13(9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15).
What are the key properties of 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 221.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 801567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).