N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H22F3N5O3S — CID 135782089

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

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135782089) has the molecular formula C29H22F3N5O3S and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135782089
• Molecular Formula: C29H22F3N5O3S
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.14
• IUPAC Name: N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C\c3c(O)ccc4ccccc34)n2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C29H22F3N5O3S/c1-40-22-12-9-19(10-13-22)27-35-36-28(37(27)21-7-4-6-20(15-21)29(30,31)32)41-17-26(39)34-33-16-24-23-8-3-2-5-18(23)11-14-25(24)38/h2-16,38H,17H2,1H3,(H,34,39)/b33-16-
• InChIKey: YUOKBOMSWLXKQD-BJUCDSOZSA-N
• XLogP: 6.06
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	6.06
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 N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135782089) is N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C\c3c(O)ccc4ccccc34)n2-c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is YUOKBOMSWLXKQD-BJUCDSOZSA-N. The full InChI is InChI=1S/C29H22F3N5O3S/c1-40-22-12-9-19(10-13-22)27-35-36-28(37(27)21-7-4-6-20(15-21)29(30,31)32)41-17-26(39)34-33-16-24-23-8-3-2-5-18(23)11-14-25(24)38/h2-16,38H,17H2,1H3,(H,34,39)/b33-16-.

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

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 577.59 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135782089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).