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

C17H17N3O3S — CID 57363113

IUPAC4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione
SMILESCOc1cc(C2N=NC(=S)N2c2ccccc2)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/h4-10,16H,1-3H3
InChIKeyPUANWSSEMAXDNM-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.97
Rot. Bonds5

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

4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione (PubChem CID 57363113) 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)-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione
PubChem CID57363113
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione
SMILESCOc1cc(C2N=NC(=S)N2c2ccccc2)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/h4-10,16H,1-3H3
InChIKeyPUANWSSEMAXDNM-UHFFFAOYSA-N
XLogP3.97
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione
CID 57363153
(3S)-2,5-diphenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 7195893
(7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione
CID 98084751
2,4-diphenyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine
CID 45123130
3-methyl-4-phenyl-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
CID 46948899
3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
CID 170921820
3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione
CID 170921723
(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone
CID 16658624
1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
CID 78300787
(7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 5294597
(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 162644469

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione (CID 57363113) is 4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione is COc1cc(C2N=NC(=S)N2c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione?
The InChIKey is PUANWSSEMAXDNM-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/h4-10,16H,1-3H3.
What are the key properties of 4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione?
4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione has a molecular weight of 343.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 57363113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).