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

C12H15N3OS — CID 2947733

IUPAC4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C)Oc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)9(2)16-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,14,17)
InChIKeyIQQLIRYLDUFNFD-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.10
Rot. Bonds4

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

4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2947733) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2947733
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C)Oc2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)9(2)16-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,14,17)
InChIKeyIQQLIRYLDUFNFD-UHFFFAOYSA-N
XLogP3.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.10
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-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 668741
4-Amino-2,4-dihydro-5-[(4-methoxyphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 2374148
4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 2821484
4-Amino-2,4-dihydro-5-(phenoxymethyl)-3H-1,2,4-triazole-3-thione
CID 821638
4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
CID 56973
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 756974
4-cyclohexyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
CID 879174
3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione
CID 3685837
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3298745
4-methyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 685407
4-amino-5-[(4-ethoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 40538649

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione (CID 2947733) is 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione is CCn1c(C(C)Oc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IQQLIRYLDUFNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)9(2)16-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,14,17).
What are the key properties of 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 249.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-phenoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2947733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).