2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C28H34ClN5O2S — CID 126357580

About 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126357580) has the molecular formula C28H34ClN5O2S and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 126357580
• Molecular Formula: C28H34ClN5O2S
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C28H34ClN5O2S/c1-6-15-34-26(23(16-18(3)4)30-27(36)21-13-8-9-14-22(21)29)32-33-28(34)37-17-24(35)31-25-19(5)11-10-12-20(25)7-2/h6,8-14,18,23H,1,7,15-17H2,2-5H3,(H,30,36)(H,31,35)/t23-/m1/s1
• InChIKey: BNMIKIWWOWHVON-HSZRJFAPSA-N
• XLogP: 6.24
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	6.24
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)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126357580) is 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The canonical SMILES for 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The InChIKey is BNMIKIWWOWHVON-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34ClN5O2S/c1-6-15-34-26(23(16-18(3)4)30-27(36)21-13-8-9-14-22(21)29)32-33-28(34)37-17-24(35)31-25-19(5)11-10-12-20(25)7-2/h6,8-14,18,23H,1,7,15-17H2,2-5H3,(H,30,36)(H,31,35)/t23-/m1/s1.

What are the key properties of 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 540.13 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126357580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).