(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H26N4OS — CID 9292663

IUPAC(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1n[nH]c(-c2ccc(C)cc2)n1
InChIInChI=1S/C22H26N4OS/c1-5-15(3)18-8-6-7-9-19(18)23-21(27)16(4)28-22-24-20(25-26-22)17-12-10-14(2)11-13-17/h6-13,15-16H,5H2,1-4H3,(H,23,27)(H,24,25,26)/t15-,16+/m1/s1
InChIKeyWGMALLKJBIJOMG-CVEARBPZSA-N
MW394.54 g/mol
LogP5.41
Rot. Bonds7

About (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 9292663) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID9292663
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1n[nH]c(-c2ccc(C)cc2)n1
InChIInChI=1S/C22H26N4OS/c1-5-15(3)18-8-6-7-9-19(18)23-21(27)16(4)28-22-24-20(25-26-22)17-12-10-14(2)11-13-17/h6-13,15-16H,5H2,1-4H3,(H,23,27)(H,24,25,26)/t15-,16+/m1/s1
InChIKeyWGMALLKJBIJOMG-CVEARBPZSA-N
XLogP5.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7896701
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
(2R)-N-(2-cyanophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538229
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723801
(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7817411
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 9292663) is (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1n[nH]c(-c2ccc(C)cc2)n1.
What is the InChIKey of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is WGMALLKJBIJOMG-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-5-15(3)18-8-6-7-9-19(18)23-21(27)16(4)28-22-24-20(25-26-22)17-12-10-14(2)11-13-17/h6-13,15-16H,5H2,1-4H3,(H,23,27)(H,24,25,26)/t15-,16+/m1/s1.
What are the key properties of (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 394.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 9292663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).