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

C26H30ClN5O2S — CID 126347717

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

N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (PubChem CID 126347717) has the molecular formula C26H30ClN5O2S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• PubChem CID: 126347717
• Molecular Formula: C26H30ClN5O2S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.18
• IUPAC Name: N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C
• InChI: InChI=1S/C26H30ClN5O2S/c1-6-13-32-24(23(16(2)3)29-25(34)19-10-7-9-17(4)14-19)30-31-26(32)35-15-22(33)28-21-12-8-11-20(27)18(21)5/h6-12,14,16,23H,1,13,15H2,2-5H3,(H,28,33)(H,29,34)/t23-/m0/s1
• InChIKey: FTOWLMXAINCEGC-QHCPKHFHSA-N
• XLogP: 5.59
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	5.59
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-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (CID 126347717) is N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C.

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

The InChIKey is FTOWLMXAINCEGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30ClN5O2S/c1-6-13-32-24(23(16(2)3)29-25(34)19-10-7-9-17(4)14-19)30-31-26(32)35-15-22(33)28-21-12-8-11-20(27)18(21)5/h6-12,14,16,23H,1,13,15H2,2-5H3,(H,28,33)(H,29,34)/t23-/m0/s1.

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

N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide has a molecular weight of 512.08 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is sourced from PubChem (CID 126347717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).