3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C23H27N3O3S — CID 17284992

IUPAC3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(C(C)Oc3ccc4c(c3)CCC4)n[nH]c2=S)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-15(29-19-9-8-17-5-4-6-18(17)14-19)22-24-25-23(30)26(22)12-11-16-7-10-20(27-2)21(13-16)28-3/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,25,30)
InChIKeyPGJZEDCIVPDVPS-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.83
Rot. Bonds8

About 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17284992) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17284992
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(C(C)Oc3ccc4c(c3)CCC4)n[nH]c2=S)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-15(29-19-9-8-17-5-4-6-18(17)14-19)22-24-25-23(30)26(22)12-11-16-7-10-20(27-2)21(13-16)28-3/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,25,30)
InChIKeyPGJZEDCIVPDVPS-UHFFFAOYSA-N
XLogP4.83
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 17284992) is 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is COc1ccc(CCn2c(C(C)Oc3ccc4c(c3)CCC4)n[nH]c2=S)cc1OC.
What is the InChIKey of 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PGJZEDCIVPDVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15(29-19-9-8-17-5-4-6-18(17)14-19)22-24-25-23(30)26(22)12-11-16-7-10-20(27-2)21(13-16)28-3/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,25,30).
What are the key properties of 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 425.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17284992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).