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

C29H25ClN6O2S — CID 135782042

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

N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 135782042) has the molecular formula C29H25ClN6O2S and a molecular weight of 557.08 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 135782042
• Molecular Formula: C29H25ClN6O2S
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.14
• IUPAC Name: N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)C(=O)N/N=C\c1cc(Cl)ccc1O
• InChI: InChI=1S/C29H25ClN6O2S/c1-19(28(38)34-32-17-21-16-22(30)14-15-26(21)37)39-29-35-33-27(36(29)23-10-3-2-4-11-23)18-31-25-13-7-9-20-8-5-6-12-24(20)25/h2-17,19,31,37H,18H2,1H3,(H,34,38)/b32-17-
• InChIKey: HDNZUOQCYDTACH-KYHGBAKBSA-N
• XLogP: 6.02
• TPSA: 104.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.08
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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 N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 135782042) is N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)C(=O)N/N=C\c1cc(Cl)ccc1O.

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

The InChIKey is HDNZUOQCYDTACH-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H25ClN6O2S/c1-19(28(38)34-32-17-21-16-22(30)14-15-26(21)37)39-29-35-33-27(36(29)23-10-3-2-4-11-23)18-31-25-13-7-9-20-8-5-6-12-24(20)25/h2-17,19,31,37H,18H2,1H3,(H,34,38)/b32-17-.

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

N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 557.08 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 135782042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).