(2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide

C26H25ClN6O2S — CID 136774328

About (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide

(2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 136774328) has the molecular formula C26H25ClN6O2S and a molecular weight of 521.05 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
• PubChem CID: 136774328
• Molecular Formula: C26H25ClN6O2S
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.14
• IUPAC Name: (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
• SMILES: Cc1cc(Cl)ccc1NCc1nnc(S[C@@H](C)C(=O)N/N=C\c2ccc(O)cc2)n1-c1ccccc1
• InChI: InChI=1S/C26H25ClN6O2S/c1-17-14-20(27)10-13-23(17)28-16-24-30-32-26(33(24)21-6-4-3-5-7-21)36-18(2)25(35)31-29-15-19-8-11-22(34)12-9-19/h3-15,18,28,34H,16H2,1-2H3,(H,31,35)/b29-15-/t18-/m0/s1
• InChIKey: ZXCPEXBHHCQGNI-ALMWKJIMSA-N
• XLogP: 5.18
• TPSA: 104.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide?

The IUPAC name of (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide (CID 136774328) is (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide.

What is the SMILES notation for (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide?

The canonical SMILES for (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide is Cc1cc(Cl)ccc1NCc1nnc(S[C@@H](C)C(=O)N/N=C\c2ccc(O)cc2)n1-c1ccccc1.

What is the InChIKey of (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide?

The InChIKey is ZXCPEXBHHCQGNI-ALMWKJIMSA-N. The full InChI is InChI=1S/C26H25ClN6O2S/c1-17-14-20(27)10-13-23(17)28-16-24-30-32-26(33(24)21-6-4-3-5-7-21)36-18(2)25(35)31-29-15-19-8-11-22(34)12-9-19/h3-15,18,28,34H,16H2,1-2H3,(H,31,35)/b29-15-/t18-/m0/s1.

What are the key properties of (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide?

(2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 521.05 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 136774328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).