N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide

C21H26N4O2S2 — CID 42753478

IUPACN-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(C)c1nnc(SCc2ccccc2C)n1-c1ccc(C)cc1
InChIInChI=1S/C21H26N4O2S2/c1-5-29(26,27)24-17(4)20-22-23-21(25(20)19-12-10-15(2)11-13-19)28-14-18-9-7-6-8-16(18)3/h6-13,17,24H,5,14H2,1-4H3
InChIKeyMDRLYARSSGJAJY-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.18
Rot. Bonds8

About N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide

N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide (PubChem CID 42753478) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide
PubChem CID42753478
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC NameN-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(C)c1nnc(SCc2ccccc2C)n1-c1ccc(C)cc1
InChIInChI=1S/C21H26N4O2S2/c1-5-29(26,27)24-17(4)20-22-23-21(25(20)19-12-10-15(2)11-13-19)28-14-18-9-7-6-8-16(18)3/h6-13,17,24H,5,14H2,1-4H3
InChIKeyMDRLYARSSGJAJY-UHFFFAOYSA-N
XLogP4.18
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42753474
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 5133381
4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3541896
ethyl 4-[[(1R)-1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]carbamoylamino]benzoate
CID 93098032
N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
CID 5205693
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42756224
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide
CID 3256321
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]nonanamide
CID 4222116
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 4273930
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopropanecarboxamide
CID 3524102
3,3-dimethyl-N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butanamide
CID 1065041

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide?
The IUPAC name of N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide (CID 42753478) is N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide is CCS(=O)(=O)NC(C)c1nnc(SCc2ccccc2C)n1-c1ccc(C)cc1.
What is the InChIKey of N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide?
The InChIKey is MDRLYARSSGJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-5-29(26,27)24-17(4)20-22-23-21(25(20)19-12-10-15(2)11-13-19)28-14-18-9-7-6-8-16(18)3/h6-13,17,24H,5,14H2,1-4H3.
What are the key properties of N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide?
N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide has a molecular weight of 430.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 42753478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).