(2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide

C21H22BrN5O2S — CID 1310675

IUPAC(2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide
SMILESCC[C@H](Sc1nnc(-c2ccc(NC(C)=O)cc2)n1C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H22BrN5O2S/c1-4-18(20(29)24-17-11-7-15(22)8-12-17)30-21-26-25-19(27(21)3)14-5-9-16(10-6-14)23-13(2)28/h5-12,18H,4H2,1-3H3,(H,23,28)(H,24,29)/t18-/m0/s1
InChIKeyMAMSXPKVHVZLBH-SFHVURJKSA-N
MW488.41 g/mol
LogP4.71
Rot. Bonds7

About (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide

(2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide (PubChem CID 1310675) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide
PubChem CID1310675
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC Name(2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide
SMILESCC[C@H](Sc1nnc(-c2ccc(NC(C)=O)cc2)n1C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H22BrN5O2S/c1-4-18(20(29)24-17-11-7-15(22)8-12-17)30-21-26-25-19(27(21)3)14-5-9-16(10-6-14)23-13(2)28/h5-12,18H,4H2,1-3H3,(H,23,28)(H,24,29)/t18-/m0/s1
InChIKeyMAMSXPKVHVZLBH-SFHVURJKSA-N
XLogP4.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 2941975
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327
4-methyl-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 11841969
(2S)-N-(4-acetamidophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7894944
(2R)-N-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 25401808
N-[4-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 84603954
N-(4-acetylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167976
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3138453
(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94811345
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895374
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide?
The IUPAC name of (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide (CID 1310675) is (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide.
What is the SMILES notation for (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide?
The canonical SMILES for (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide is CC[C@H](Sc1nnc(-c2ccc(NC(C)=O)cc2)n1C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide?
The InChIKey is MAMSXPKVHVZLBH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-4-18(20(29)24-17-11-7-15(22)8-12-17)30-21-26-25-19(27(21)3)14-5-9-16(10-6-14)23-13(2)28/h5-12,18H,4H2,1-3H3,(H,23,28)(H,24,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide?
(2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide has a molecular weight of 488.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide is sourced from PubChem (CID 1310675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).