4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C19H21N3O3S — CID 3163679

IUPAC4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O3S/c1-12(13-8-6-5-7-9-13)22-18(20-21-19(22)26)14-10-15(23-2)17(25-4)16(11-14)24-3/h5-12H,1-4H3,(H,21,26)
InChIKeyIWGXJYYWUBCNBP-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.24
Rot. Bonds6

About 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3163679) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3163679
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H21N3O3S/c1-12(13-8-6-5-7-9-13)22-18(20-21-19(22)26)14-10-15(23-2)17(25-4)16(11-14)24-3/h5-12H,1-4H3,(H,21,26)
InChIKeyIWGXJYYWUBCNBP-UHFFFAOYSA-N
XLogP4.24
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.24
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 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 3163679) is 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IWGXJYYWUBCNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12(13-8-6-5-7-9-13)22-18(20-21-19(22)26)14-10-15(23-2)17(25-4)16(11-14)24-3/h5-12H,1-4H3,(H,21,26).
What are the key properties of 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 371.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3163679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).