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

C13H17N3OS — CID 66243245

IUPAC3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C(C)c1ccc(OC)cc1
InChIInChI=1S/C13H17N3OS/c1-4-12-14-15-13(18)16(12)9(2)10-5-7-11(17-3)8-6-10/h5-9H,4H2,1-3H3,(H,15,18)
InChIKeyYHXSPEVKWFLWBS-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.12
Rot. Bonds4

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

3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 66243245) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID66243245
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C(C)c1ccc(OC)cc1
InChIInChI=1S/C13H17N3OS/c1-4-12-14-15-13(18)16(12)9(2)10-5-7-11(17-3)8-6-10/h5-9H,4H2,1-3H3,(H,15,18)
InChIKeyYHXSPEVKWFLWBS-UHFFFAOYSA-N
XLogP3.12
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 66243245) is 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1C(C)c1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YHXSPEVKWFLWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-12-14-15-13(18)16(12)9(2)10-5-7-11(17-3)8-6-10/h5-9H,4H2,1-3H3,(H,15,18).
What are the key properties of 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66243245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).