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

C12H15N3OS2 — CID 2821484

IUPAC4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCCOc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3OS2/c1-15-11(13-14-12(15)17)9-18-8-7-16-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,17)
InChIKeyVBPXNAZDNIKQSR-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.79
Rot. Bonds6

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

4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2821484) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2821484
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCCOc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3OS2/c1-15-11(13-14-12(15)17)9-18-8-7-16-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,17)
InChIKeyVBPXNAZDNIKQSR-UHFFFAOYSA-N
XLogP2.79
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
5-{[(2-Phenoxyethyl)thio]methyl}-1,3,4-oxadiazole-2-thiol
CID 2821514
4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 720960
4-(2-methylprop-2-en-1-yl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 764362
3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 2821491
4-allyl-5-[(4-fluorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 3767851
4-allyl-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 1092866
4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 2947733
5-(2-fluorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CID 3783104
3-[(2-Fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565305
5-[1-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 175500524
5-[1-(2,5-Difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 175500527

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 2821484) is 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is Cn1c(CSCCOc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VBPXNAZDNIKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-15-11(13-14-12(15)17)9-18-8-7-16-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,17).
What are the key properties of 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 281.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2821484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).