4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C11H13N3OS — CID 789079

IUPAC4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H13N3OS/c1-2-14-10(12-13-11(14)16)8-15-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,16)
InChIKeyFHRANGZSMFETLB-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.54
Rot. Bonds4

About 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 789079) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID789079
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H13N3OS/c1-2-14-10(12-13-11(14)16)8-15-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,16)
InChIKeyFHRANGZSMFETLB-UHFFFAOYSA-N
XLogP2.54
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 3298745
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine
CID 112596730
4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391229
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263767
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371
3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263340

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 789079) is 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is CCn1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FHRANGZSMFETLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-14-10(12-13-11(14)16)8-15-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,16).
What are the key properties of 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 235.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 789079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).