5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione

C13H17N3O3S2 — CID 170565173

IUPAC5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(OCCSCc2nc(=S)[nH][nH]2)cc1OC
InChIInChI=1S/C13H17N3O3S2/c1-17-10-4-3-9(7-11(10)18-2)19-5-6-21-8-12-14-13(20)16-15-12/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,20)
InChIKeyPPCNANUPJHOOLA-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.80
Rot. Bonds8

About 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 170565173) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID170565173
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(OCCSCc2nc(=S)[nH][nH]2)cc1OC
InChIInChI=1S/C13H17N3O3S2/c1-17-10-4-3-9(7-11(10)18-2)19-5-6-21-8-12-14-13(20)16-15-12/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,20)
InChIKeyPPCNANUPJHOOLA-UHFFFAOYSA-N
XLogP2.80
TPSA72.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 170565173) is 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(OCCSCc2nc(=S)[nH][nH]2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is PPCNANUPJHOOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-17-10-4-3-9(7-11(10)18-2)19-5-6-21-8-12-14-13(20)16-15-12/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,20).
What are the key properties of 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 327.43 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 170565173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).