4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide

C18H24ClN5O2S — CID 56578528

About 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide

4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide (PubChem CID 56578528) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide
• PubChem CID: 56578528
• Molecular Formula: C18H24ClN5O2S
• Molecular Weight: 409.94 g/mol
• Exact Mass: 409.13
• IUPAC Name: 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1n[nH]c(=S)n1C
• InChI: InChI=1S/C18H24ClN5O2S/c1-11(2)10-14(21-16(25)12-4-6-13(19)7-5-12)17(26)20-9-8-15-22-23-18(27)24(15)3/h4-7,11,14H,8-10H2,1-3H3,(H,20,26)(H,21,25)(H,23,27)
• InChIKey: ROAPYVQVFGAREX-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 91.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.94
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide (CID 56578528) is 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1n[nH]c(=S)n1C.

What is the InChIKey of 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide?

The InChIKey is ROAPYVQVFGAREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-11(2)10-14(21-16(25)12-4-6-13(19)7-5-12)17(26)20-9-8-15-22-23-18(27)24(15)3/h4-7,11,14H,8-10H2,1-3H3,(H,20,26)(H,21,25)(H,23,27).

What are the key properties of 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide?

4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide has a molecular weight of 409.94 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 56578528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).