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

C26H30ClN5O2S — CID 126370945

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

2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide (PubChem CID 126370945) has the molecular formula C26H30ClN5O2S and a molecular weight of 512.08 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide
• PubChem CID: 126370945
• Molecular Formula: C26H30ClN5O2S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.18
• IUPAC Name: 2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H30ClN5O2S/c1-5-13-32-24(22(14-17(2)3)29-25(34)20-11-6-7-12-21(20)27)30-31-26(32)35-16-23(33)28-19-10-8-9-18(4)15-19/h5-12,15,17,22H,1,13-14,16H2,2-4H3,(H,28,33)(H,29,34)/t22-/m1/s1
• InChIKey: ZZINGLSXQNVWEL-JOCHJYFZSA-N
• XLogP: 5.67
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	5.67
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 2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide?

The IUPAC name of 2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide (CID 126370945) is 2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide is C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl.

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

The InChIKey is ZZINGLSXQNVWEL-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30ClN5O2S/c1-5-13-32-24(22(14-17(2)3)29-25(34)20-11-6-7-12-21(20)27)30-31-26(32)35-16-23(33)28-19-10-8-9-18(4)15-19/h5-12,15,17,22H,1,13-14,16H2,2-4H3,(H,28,33)(H,29,34)/t22-/m1/s1.

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

2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide has a molecular weight of 512.08 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide is sourced from PubChem (CID 126370945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).