2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C26H19ClN6O2S — CID 136886949

About 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 136886949) has the molecular formula C26H19ClN6O2S and a molecular weight of 515.00 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
• PubChem CID: 136886949
• Molecular Formula: C26H19ClN6O2S
• Molecular Weight: 515.00 g/mol
• Exact Mass: 514.10
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N/N=C\c1c(O)ccc2ccccc12
• InChI: InChI=1S/C26H19ClN6O2S/c27-19-6-8-20(9-7-19)33-25(18-11-13-28-14-12-18)31-32-26(33)36-16-24(35)30-29-15-22-21-4-2-1-3-17(21)5-10-23(22)34/h1-15,34H,16H2,(H,30,35)/b29-15-
• InChIKey: GLFKVCMLMBQESL-FDVSRXAVSA-N
• XLogP: 5.08
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
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 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 136886949) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N/N=C\c1c(O)ccc2ccccc12.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

The InChIKey is GLFKVCMLMBQESL-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H19ClN6O2S/c27-19-6-8-20(9-7-19)33-25(18-11-13-28-14-12-18)31-32-26(33)36-16-24(35)30-29-15-22-21-4-2-1-3-17(21)5-10-23(22)34/h1-15,34H,16H2,(H,30,35)/b29-15-.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 515.00 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 136886949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).