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

C12H14ClN3S2 — CID 2764242

IUPAC3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H14ClN3S2/c1-2-16-11(14-15-12(16)17)8-18-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)
InChIKeyISVGGRSILMGTHA-UHFFFAOYSA-N
MW299.85 g/mol
LogP4.05
Rot. Bonds5

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

3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 2764242) has the molecular formula C12H14ClN3S2 and a molecular weight of 299.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID2764242
Molecular FormulaC12H14ClN3S2
Molecular Weight299.85 g/mol
Exact Mass299.03
IUPAC Name3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H14ClN3S2/c1-2-16-11(14-15-12(16)17)8-18-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)
InChIKeyISVGGRSILMGTHA-UHFFFAOYSA-N
XLogP4.05
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 54.05
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

3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 1483476
3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263340
3-[[4-(4-chlorophenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2816931
4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 17373145
3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 918814
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 3779445
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487
3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518493
3-(benzylsulfanylmethyl)-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518494

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 2764242) is 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ISVGGRSILMGTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S2/c1-2-16-11(14-15-12(16)17)8-18-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.85 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2764242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).