N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

C29H21ClF3N5O2S — CID 44912271

About N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (PubChem CID 44912271) has the molecular formula C29H21ClF3N5O2S and a molecular weight of 596.03 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
• PubChem CID: 44912271
• Molecular Formula: C29H21ClF3N5O2S
• Molecular Weight: 596.03 g/mol
• Exact Mass: 595.11
• IUPAC Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2cccc3ccccc23)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C29H21ClF3N5O2S/c30-23-14-13-19(29(31,32)33)15-24(23)35-26(39)17-41-28-37-36-25(38(28)20-9-2-1-3-10-20)16-34-27(40)22-12-6-8-18-7-4-5-11-21(18)22/h1-15H,16-17H2,(H,34,40)(H,35,39)
• InChIKey: ZTLWJNUYSXXEEU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.03
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?

The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (CID 44912271) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?

The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is O=C(CSc1nnc(CNC(=O)c2cccc3ccccc23)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?

The InChIKey is ZTLWJNUYSXXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N5O2S/c30-23-14-13-19(29(31,32)33)15-24(23)35-26(39)17-41-28-37-36-25(38(28)20-9-2-1-3-10-20)16-34-27(40)22-12-6-8-18-7-4-5-11-21(18)22/h1-15H,16-17H2,(H,34,40)(H,35,39).

What are the key properties of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 596.03 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 44912271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).