3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole

C22H37N3S — CID 20822693

IUPAC3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCSC1=NC(C)(C)NN1c1ccccc1
InChIInChI=1S/C22H37N3S/c1-4-5-6-7-8-9-10-11-12-16-19-26-21-23-22(2,3)24-25(21)20-17-14-13-15-18-20/h13-15,17-18,24H,4-12,16,19H2,1-3H3
InChIKeyWBUXKTFESONMTJ-UHFFFAOYSA-N
MW375.63 g/mol
LogP6.76
Rot. Bonds12

About 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole

3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole (PubChem CID 20822693) has the molecular formula C22H37N3S and a molecular weight of 375.63 g/mol. Its IUPAC name is 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole
PubChem CID20822693
Molecular FormulaC22H37N3S
Molecular Weight375.63 g/mol
Exact Mass375.27
IUPAC Name3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCSC1=NC(C)(C)NN1c1ccccc1
InChIInChI=1S/C22H37N3S/c1-4-5-6-7-8-9-10-11-12-16-19-26-21-23-22(2,3)24-25(21)20-17-14-13-15-18-20/h13-15,17-18,24H,4-12,16,19H2,1-3H3
InChIKeyWBUXKTFESONMTJ-UHFFFAOYSA-N
XLogP6.76
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.63
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-octylsulfanyl-2-phenyltetrazole
CID 169445007
5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 21204267
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
nickel;octylsulfanylbenzene
CID 157277722
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254
fluorobenzene;1-pentylsulfanyloxysulfanylpentane
CID 139560592

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole (CID 20822693) is 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole is CCCCCCCCCCCCSC1=NC(C)(C)NN1c1ccccc1.
What is the InChIKey of 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole?
The InChIKey is WBUXKTFESONMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3S/c1-4-5-6-7-8-9-10-11-12-16-19-26-21-23-22(2,3)24-25(21)20-17-14-13-15-18-20/h13-15,17-18,24H,4-12,16,19H2,1-3H3.
What are the key properties of 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole?
3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole has a molecular weight of 375.63 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 20822693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).