4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide

About 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide

4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 91129130) has the molecular formula C20H16ClF3N6OS and a molecular weight of 480.90 g/mol. Its IUPAC name is 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name	4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
PubChem CID	91129130
Molecular Formula	C20H16ClF3N6OS
Molecular Weight	480.90 g/mol
Exact Mass	480.07
IUPAC Name	4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
SMILES	[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2nc(SC)n[nH]2)cc1)C(F)(F)F
InChI	InChI=1S/C20H16ClF3N6OS/c1-32-19-28-18(29-30-19)27-17(31)12-8-6-11(7-9-12)15(10-16(25)20(22,23)24)26-14-5-3-2-4-13(14)21/h2-9,25H,10H2,1H3,(H2,27,28,29,30,31)/b25-16-,26-15+
InChIKey	MXQCBUDZMCVDQE-ZFBBWGEASA-N
XLogP	5.53
TPSA	106.88 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.90
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?

The IUPAC name of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide (CID 91129130) is 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide.

What is the SMILES notation for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?

The canonical SMILES for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2nc(SC)n[nH]2)cc1)C(F)(F)F.

What is the InChIKey of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?

The InChIKey is MXQCBUDZMCVDQE-ZFBBWGEASA-N. The full InChI is InChI=1S/C20H16ClF3N6OS/c1-32-19-28-18(29-30-19)27-17(31)12-8-6-11(7-9-12)15(10-16(25)20(22,23)24)26-14-5-3-2-4-13(14)21/h2-9,25H,10H2,1H3,(H2,27,28,29,30,31)/b25-16-,26-15+.

What are the key properties of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?

4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 480.90 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 91129130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).