N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H22ClF3N4OS — CID 16502743

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16502743) has the molecular formula C20H22ClF3N4OS and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 16502743
• Molecular Formula: C20H22ClF3N4OS
• Molecular Weight: 458.94 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C1CCCCC1
• InChI: InChI=1S/C20H22ClF3N4OS/c1-2-10-28-18(13-6-4-3-5-7-13)26-27-19(28)30-12-17(29)25-16-11-14(20(22,23)24)8-9-15(16)21/h2,8-9,11,13H,1,3-7,10,12H2,(H,25,29)
• InChIKey: MLDGPQLOSLJTCD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.94
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16502743) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C1CCCCC1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is MLDGPQLOSLJTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4OS/c1-2-10-28-18(13-6-4-3-5-7-13)26-27-19(28)30-12-17(29)25-16-11-14(20(22,23)24)8-9-15(16)21/h2,8-9,11,13H,1,3-7,10,12H2,(H,25,29).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 458.94 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16502743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).