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

C27H26N4OS — CID 41291435

IUPAC(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C27H26N4OS/c1-19(26(32)28-24-15-9-8-14-23(24)21-12-6-3-7-13-21)33-27-30-29-25(22-16-17-22)31(27)18-20-10-4-2-5-11-20/h2-15,19,22H,16-18H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyXZDQPMHVNVBJSY-IBGZPJMESA-N
MW454.60 g/mol
LogP5.99
Rot. Bonds8

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

(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide (PubChem CID 41291435) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
PubChem CID41291435
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C27H26N4OS/c1-19(26(32)28-24-15-9-8-14-23(24)21-12-6-3-7-13-21)33-27-30-29-25(22-16-17-22)31(27)18-20-10-4-2-5-11-20/h2-15,19,22H,16-18H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyXZDQPMHVNVBJSY-IBGZPJMESA-N
XLogP5.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42972151
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7988969
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738
N'-[(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8950295
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 45354946
(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 25319565
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2518100
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8959812
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 8723904
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7989050
(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959860
N-(1-adamantylcarbamoyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43026115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide (CID 41291435) is (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide is C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide?
The InChIKey is XZDQPMHVNVBJSY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26N4OS/c1-19(26(32)28-24-15-9-8-14-23(24)21-12-6-3-7-13-21)33-27-30-29-25(22-16-17-22)31(27)18-20-10-4-2-5-11-20/h2-15,19,22H,16-18H2,1H3,(H,28,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide?
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide has a molecular weight of 454.60 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 41291435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).