5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

C12H15N3S — CID 731924

IUPAC5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccccc2C)n[nH]1
InChIInChI=1S/C12H15N3S/c1-3-11-13-12(15-14-11)16-8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,13,14,15)
InChIKeyRTFJSUMCGCABKG-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.97
Rot. Bonds4

About 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 731924) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID731924
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccccc2C)n[nH]1
InChIInChI=1S/C12H15N3S/c1-3-11-13-12(15-14-11)16-8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,13,14,15)
InChIKeyRTFJSUMCGCABKG-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 731924) is 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is CCc1nc(SCc2ccccc2C)n[nH]1.
What is the InChIKey of 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is RTFJSUMCGCABKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-11-13-12(15-14-11)16-8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,13,14,15).
What are the key properties of 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 233.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 731924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).