4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium

C22H27N4OS+ — CID 6982716

IUPAC4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium
SMILESCc1ccc(-c2nnc(SCC[NH+]3CCOCC3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N4OS/c1-17-3-7-19(8-4-17)21-23-24-22(26(21)20-9-5-18(2)6-10-20)28-16-13-25-11-14-27-15-12-25/h3-10H,11-16H2,1-2H3/p+1
InChIKeyVMKAIXWOUTXEGU-UHFFFAOYSA-O
MW395.55 g/mol
LogP2.56
Rot. Bonds6

About 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium

4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium (PubChem CID 6982716) has the molecular formula C22H27N4OS+ and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium
PubChem CID6982716
Molecular FormulaC22H27N4OS+
Molecular Weight395.55 g/mol
Exact Mass395.19
IUPAC Name4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium
SMILESCc1ccc(-c2nnc(SCC[NH+]3CCOCC3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N4OS/c1-17-3-7-19(8-4-17)21-23-24-22(26(21)20-9-5-18(2)6-10-20)28-16-13-25-11-14-27-15-12-25/h3-10H,11-16H2,1-2H3/p+1
InChIKeyVMKAIXWOUTXEGU-UHFFFAOYSA-O
XLogP2.56
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium 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-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium
CID 7435592
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
3-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46690385
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium?
The IUPAC name of 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium (CID 6982716) is 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium?
The canonical SMILES for 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium is Cc1ccc(-c2nnc(SCC[NH+]3CCOCC3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium?
The InChIKey is VMKAIXWOUTXEGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4OS/c1-17-3-7-19(8-4-17)21-23-24-22(26(21)20-9-5-18(2)6-10-20)28-16-13-25-11-14-27-15-12-25/h3-10H,11-16H2,1-2H3/p+1.
What are the key properties of 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium?
4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium has a molecular weight of 395.55 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholin-4-ium is sourced from PubChem (CID 6982716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).