N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide

C22H27ClN4O2S2 — CID 5149735

IUPACN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1nnc(SCc2cccc(C)c2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C22H27ClN4O2S2/c1-4-5-11-31(28,29)24-14-21-25-26-22(30-15-18-8-6-7-16(2)12-18)27(21)20-13-19(23)10-9-17(20)3/h6-10,12-13,24H,4-5,11,14-15H2,1-3H3
InChIKeyBRTLWFMKCFLIJD-UHFFFAOYSA-N
MW479.07 g/mol
LogP5.05
Rot. Bonds10

About N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide

N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide (PubChem CID 5149735) has the molecular formula C22H27ClN4O2S2 and a molecular weight of 479.07 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
PubChem CID5149735
Molecular FormulaC22H27ClN4O2S2
Molecular Weight479.07 g/mol
Exact Mass478.13
IUPAC NameN-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1nnc(SCc2cccc(C)c2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C22H27ClN4O2S2/c1-4-5-11-31(28,29)24-14-21-25-26-22(30-15-18-8-6-7-16(2)12-18)27(21)20-13-19(23)10-9-17(20)3/h6-10,12-13,24H,4-5,11,14-15H2,1-3H3
InChIKeyBRTLWFMKCFLIJD-UHFFFAOYSA-N
XLogP5.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide
CID 42747171
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
CID 42748734
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
N-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]heptanamide
CID 4689140
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
CID 42746497
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746589
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
CID 42747155
N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide
CID 4570571
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide (CID 5149735) is N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCc1nnc(SCc2cccc(C)c2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide?
The InChIKey is BRTLWFMKCFLIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S2/c1-4-5-11-31(28,29)24-14-21-25-26-22(30-15-18-8-6-7-16(2)12-18)27(21)20-13-19(23)10-9-17(20)3/h6-10,12-13,24H,4-5,11,14-15H2,1-3H3.
What are the key properties of N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide?
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide has a molecular weight of 479.07 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 5149735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).