4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C19H21N3S — CID 5237861

IUPAC4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C19H21N3S/c1-4-22-18(17-10-8-14(2)9-11-17)20-21-19(22)23-13-16-7-5-6-15(3)12-16/h5-12H,4,13H2,1-3H3
InChIKeyTWNPPFNPUVSOFD-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.87
Rot. Bonds5

About 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 5237861) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID5237861
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C19H21N3S/c1-4-22-18(17-10-8-14(2)9-11-17)20-21-19(22)23-13-16-7-5-6-15(3)12-16/h5-12H,4,13H2,1-3H3
InChIKeyTWNPPFNPUVSOFD-UHFFFAOYSA-N
XLogP4.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
CID 121304510
CID 121304510
3-(4-Butyl-2-methylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448649
(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 44626744
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662651
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
6,6-Dimethyl-3-phenyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 946523
4-({[5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 3705659
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 5237861) is 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1.
What is the InChIKey of 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is TWNPPFNPUVSOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-4-22-18(17-10-8-14(2)9-11-17)20-21-19(22)23-13-16-7-5-6-15(3)12-16/h5-12H,4,13H2,1-3H3.
What are the key properties of 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 323.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 5237861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).