2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H27ClIN5O2S — CID 126350974

About 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126350974) has the molecular formula C24H27ClIN5O2S and a molecular weight of 611.94 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126350974
• Molecular Formula: C24H27ClIN5O2S
• Molecular Weight: 611.94 g/mol
• Exact Mass: 611.06
• IUPAC Name: 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H27ClIN5O2S/c1-5-31-22(15(4)27-23(33)17-8-6-7-9-19(17)25)29-30-24(31)34-13-21(32)28-20-11-10-16(26)12-18(20)14(2)3/h6-12,14-15H,5,13H2,1-4H3,(H,27,33)(H,28,32)/t15-/m1/s1
• InChIKey: JZQOMARIALJLSC-OAHLLOKOSA-N
• XLogP: 5.90
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.94
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126350974) is 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl.

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

The InChIKey is JZQOMARIALJLSC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27ClIN5O2S/c1-5-31-22(15(4)27-23(33)17-8-6-7-9-19(17)25)29-30-24(31)34-13-21(32)28-20-11-10-16(26)12-18(20)14(2)3/h6-12,14-15H,5,13H2,1-4H3,(H,27,33)(H,28,32)/t15-/m1/s1.

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

2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 611.94 g/mol, XLogP of 5.90, 9 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-[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126350974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).