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

C23H20N4OS — CID 7908423

IUPAC(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H20N4OS/c1-16(29-23-25-21(26-27-23)18-12-6-3-7-13-18)22(28)24-20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-16H,1H3,(H,24,28)(H,25,26,27)/t16-/m0/s1
InChIKeyCDJDMYBRFPHCBD-INIZCTEOSA-N
MW400.51 g/mol
LogP5.26
Rot. Bonds6

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

(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7908423) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7908423
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H20N4OS/c1-16(29-23-25-21(26-27-23)18-12-6-3-7-13-18)22(28)24-20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-16H,1H3,(H,24,28)(H,25,26,27)/t16-/m0/s1
InChIKeyCDJDMYBRFPHCBD-INIZCTEOSA-N
XLogP5.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
(2S)-N-(2-cyanophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8570428
(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8569818
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2S)-N-(3,5-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908331
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9292663
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 7908438

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7908423) is (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is CDJDMYBRFPHCBD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-16(29-23-25-21(26-27-23)18-12-6-3-7-13-18)22(28)24-20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-16H,1H3,(H,24,28)(H,25,26,27)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 400.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7908423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).