2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H25Cl2N5O2S — CID 3250296

About 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3250296) has the molecular formula C20H25Cl2N5O2S and a molecular weight of 470.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 3250296
• Molecular Formula: C20H25Cl2N5O2S
• Molecular Weight: 470.43 g/mol
• Exact Mass: 469.11
• IUPAC Name: 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CC(NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NC2CCCCC2)n1C
• InChI: InChI=1S/C20H25Cl2N5O2S/c1-12(23-19(29)15-9-8-13(21)10-16(15)22)18-25-26-20(27(18)2)30-11-17(28)24-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,23,29)(H,24,28)
• InChIKey: BCYVWCRGVOADMC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.43
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3250296) is 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NC2CCCCC2)n1C.

What is the InChIKey of 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is BCYVWCRGVOADMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O2S/c1-12(23-19(29)15-9-8-13(21)10-16(15)22)18-25-26-20(27(18)2)30-11-17(28)24-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,23,29)(H,24,28).

What are the key properties of 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 470.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3250296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).