3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

C11H12ClN3S — CID 115389548

IUPAC3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cc2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H12ClN3S/c1-2-15-10(13-14-11(15)16)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,14,16)
InChIKeyFJEYZRPUBDZQEA-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.20
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389548) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID115389548
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cc2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H12ClN3S/c1-2-15-10(13-14-11(15)16)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,14,16)
InChIKeyFJEYZRPUBDZQEA-UHFFFAOYSA-N
XLogP3.20
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389605
3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115389671
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300452
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073874
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2764242
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3-[(2-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394894

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 115389548) is 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(Cc2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FJEYZRPUBDZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-2-15-10(13-14-11(15)16)7-8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,14,16).
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 253.76 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).