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

C22H26N4OS — CID 7557137

IUPAC(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H](C)CCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C22H26N4OS/c1-15-9-13-19(14-10-15)20-24-22(26-25-20)28-17(3)21(27)23-16(2)11-12-18-7-5-4-6-8-18/h4-10,13-14,16-17H,11-12H2,1-3H3,(H,23,27)(H,24,25,26)/t16-,17+/m0/s1
InChIKeyCYXSPGOZXSEQKS-DLBZAZTESA-N
MW394.54 g/mol
LogP4.40
Rot. Bonds8

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

(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide (PubChem CID 7557137) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
PubChem CID7557137
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H](C)CCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C22H26N4OS/c1-15-9-13-19(14-10-15)20-24-22(26-25-20)28-17(3)21(27)23-16(2)11-12-18-7-5-4-6-8-18/h4-10,13-14,16-17H,11-12H2,1-3H3,(H,23,27)(H,24,25,26)/t16-,17+/m0/s1
InChIKeyCYXSPGOZXSEQKS-DLBZAZTESA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42894088
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7901361
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9292663
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2R)-N-[(2S)-2-phenylpropyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41075444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide (CID 7557137) is (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide is Cc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H](C)CCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The InChIKey is CYXSPGOZXSEQKS-DLBZAZTESA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15-9-13-19(14-10-15)20-24-22(26-25-20)28-17(3)21(27)23-16(2)11-12-18-7-5-4-6-8-18/h4-10,13-14,16-17H,11-12H2,1-3H3,(H,23,27)(H,24,25,26)/t16-,17+/m0/s1.
What are the key properties of (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide?
(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide has a molecular weight of 394.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 7557137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).