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

C25H28ClN5O2S — CID 126356245

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

N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126356245) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126356245
• Molecular Formula: C25H28ClN5O2S
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.17
• IUPAC Name: N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C25H28ClN5O2S/c1-5-13-31-23(22(16(2)3)28-24(33)18-9-7-6-8-10-18)29-30-25(31)34-15-21(32)27-20-12-11-19(26)14-17(20)4/h5-12,14,16,22H,1,13,15H2,2-4H3,(H,27,32)(H,28,33)/t22-/m1/s1
• InChIKey: TXXQNDVBRATZCQ-JOCHJYFZSA-N
• XLogP: 5.28
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	5.28
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 N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126356245) is N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C.

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

The InChIKey is TXXQNDVBRATZCQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-5-13-31-23(22(16(2)3)28-24(33)18-9-7-6-8-10-18)29-30-25(31)34-15-21(32)27-20-12-11-19(26)14-17(20)4/h5-12,14,16,22H,1,13,15H2,2-4H3,(H,27,32)(H,28,33)/t22-/m1/s1.

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

N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 498.05 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126356245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).