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

C17H17N3O3S — CID 716384

IUPAC4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C17H17N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,19,24)
InChIKeyJUOJRUNKJAFMSP-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.62
Rot. Bonds5

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

4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 716384) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID716384
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C17H17N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,19,24)
InChIKeyJUOJRUNKJAFMSP-UHFFFAOYSA-N
XLogP3.62
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 984208
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 843793
4-allyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 802092
4-(2-Chloro-5-trifluoromethyl-phenyl)-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 1396578
4-(p-Tolyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1396566
1,3,4-Thiadiazol-2-amine, N-phenyl-5-(3,4,5-trimethoxyphenyl)-
CID 215250
5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 750833
5-(4-Methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol
CID 764320
4-ethyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 661205

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 716384) is 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JUOJRUNKJAFMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,19,24).
What are the key properties of 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 343.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 716384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).