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

C20H20BrFN4OS2 — CID 126365124

IUPACN-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C
InChIInChI=1S/C20H20BrFN4OS2/c1-13-9-15(21)5-8-17(13)23-19(27)12-29-20-25-24-18(26(20)2)11-28-10-14-3-6-16(22)7-4-14/h3-9H,10-12H2,1-2H3,(H,23,27)
InChIKeyKPAHWGIHAQBMDF-UHFFFAOYSA-N
MW495.44 g/mol
LogP5.19
Rot. Bonds8

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

N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126365124) has the molecular formula C20H20BrFN4OS2 and a molecular weight of 495.44 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126365124
Molecular FormulaC20H20BrFN4OS2
Molecular Weight495.44 g/mol
Exact Mass494.02
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C
InChIInChI=1S/C20H20BrFN4OS2/c1-13-9-15(21)5-8-17(13)23-19(27)12-29-20-25-24-18(26(20)2)11-28-10-14-3-6-16(22)7-4-14/h3-9H,10-12H2,1-2H3,(H,23,27)
InChIKeyKPAHWGIHAQBMDF-UHFFFAOYSA-N
XLogP5.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363536
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369217
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126363530
N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126362797
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-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126169755
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 126367461
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126364589
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365217
2-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
CID 126349255
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365928
2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2201104

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126365124) is N-(4-bromo-2-methylphenyl)-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-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(Br)ccc1NC(=O)CSc1nnc(CSCc2ccc(F)cc2)n1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KPAHWGIHAQBMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4OS2/c1-13-9-15(21)5-8-17(13)23-19(27)12-29-20-25-24-18(26(20)2)11-28-10-14-3-6-16(22)7-4-14/h3-9H,10-12H2,1-2H3,(H,23,27).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.44 g/mol, XLogP of 5.19, 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-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126365124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).