3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

C15H19F2N3O3S — CID 4867940

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(-c2n[nH]c(=S)n2CCCOC)ccc1OC(F)F
InChIInChI=1S/C15H19F2N3O3S/c1-3-22-12-9-10(5-6-11(12)23-14(16)17)13-18-19-15(24)20(13)7-4-8-21-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,19,24)
InChIKeyARSKLTSGYTYHKE-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.64
Rot. Bonds9

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4867940) has the molecular formula C15H19F2N3O3S and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID4867940
Molecular FormulaC15H19F2N3O3S
Molecular Weight359.40 g/mol
Exact Mass359.11
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(-c2n[nH]c(=S)n2CCCOC)ccc1OC(F)F
InChIInChI=1S/C15H19F2N3O3S/c1-3-22-12-9-10(5-6-11(12)23-14(16)17)13-18-19-15(24)20(13)7-4-8-21-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,19,24)
InChIKeyARSKLTSGYTYHKE-UHFFFAOYSA-N
XLogP3.64
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
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 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 4867940) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is CCOc1cc(-c2n[nH]c(=S)n2CCCOC)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ARSKLTSGYTYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O3S/c1-3-22-12-9-10(5-6-11(12)23-14(16)17)13-18-19-15(24)20(13)7-4-8-21-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,19,24).
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 359.40 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4867940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).