N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22BrFN4OS2 — CID 126369217

IUPACN-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(Br)ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)c1C
InChIInChI=1S/C21H22BrFN4OS2/c1-13-14(2)18(9-8-17(13)22)24-20(28)12-30-21-26-25-19(27(21)3)11-29-10-15-4-6-16(23)7-5-15/h4-9H,10-12H2,1-3H3,(H,24,28)
InChIKeyXGEYXPWJAPMUPM-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.50
Rot. Bonds8

About N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126369217) has the molecular formula C21H22BrFN4OS2 and a molecular weight of 509.47 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126369217
Molecular FormulaC21H22BrFN4OS2
Molecular Weight509.47 g/mol
Exact Mass508.04
IUPAC NameN-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1c(Br)ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)c1C
InChIInChI=1S/C21H22BrFN4OS2/c1-13-14(2)18(9-8-17(13)22)24-20(28)12-30-21-26-25-19(27(21)3)11-29-10-15-4-6-16(23)7-5-15/h4-9H,10-12H2,1-3H3,(H,24,28)
InChIKeyXGEYXPWJAPMUPM-UHFFFAOYSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365124
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126363530
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 126367461
N-(3-chloro-4-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365147
N-(4-bromo-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363536
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,3-dimethylphenyl)acetamide
CID 126369280
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2212676
N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126362797
2-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
CID 126358986
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365735
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365928
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2196793

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126369217) is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(Br)ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)c1C.
What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XGEYXPWJAPMUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4OS2/c1-13-14(2)18(9-8-17(13)22)24-20(28)12-30-21-26-25-19(27(21)3)11-29-10-15-4-6-16(23)7-5-15/h4-9H,10-12H2,1-3H3,(H,24,28).
What are the key properties of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 509.47 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126369217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).