4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H20Cl3N5O2S — CID 126361862

About 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126361862) has the molecular formula C22H20Cl3N5O2S and a molecular weight of 524.86 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126361862
• Molecular Formula: C22H20Cl3N5O2S
• Molecular Weight: 524.86 g/mol
• Exact Mass: 523.04
• IUPAC Name: 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20Cl3N5O2S/c1-3-8-30-20(13(2)26-21(32)14-4-6-15(23)7-5-14)28-29-22(30)33-12-19(31)27-18-10-16(24)9-17(25)11-18/h3-7,9-11,13H,1,8,12H2,2H3,(H,26,32)(H,27,31)/t13-/m1/s1
• InChIKey: HZXNWFOOZZJMQI-CYBMUJFWSA-N
• XLogP: 5.65
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.86
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126361862) is 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is HZXNWFOOZZJMQI-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20Cl3N5O2S/c1-3-8-30-20(13(2)26-21(32)14-4-6-15(23)7-5-14)28-29-22(30)33-12-19(31)27-18-10-16(24)9-17(25)11-18/h3-7,9-11,13H,1,8,12H2,2H3,(H,26,32)(H,27,31)/t13-/m1/s1.

What are the key properties of 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 524.86 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126361862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).