1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

About 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 154621960) has the molecular formula C21H20Cl2F3N7O2 and a molecular weight of 530.34 g/mol. Its IUPAC name is 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

Compound Name	1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
PubChem CID	154621960
Molecular Formula	C21H20Cl2F3N7O2
Molecular Weight	530.34 g/mol
Exact Mass	529.10
IUPAC Name	1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILES	[H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1nc(NC)n(-c2cccc(Cl)c2)n1
InChI	InChI=1S/C21H20Cl2F3N7O2/c1-28-19-30-17(31-33(19)15-4-2-3-14(23)9-15)10-29-20(35)32(11-16(34)21(24,25)26)18(27)12-5-7-13(22)8-6-12/h2-9,16,27,34H,10-11H2,1H3,(H,29,35)(H,28,30,31)/b27-18+/t16-/m0/s1
InChIKey	IUHABFIUGGGBBL-KDDXFAOSSA-N
XLogP	4.08
TPSA	119.16 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.34
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The IUPAC name of 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 154621960) is 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.

What is the SMILES notation for 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The canonical SMILES for 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@H](O)C(F)(F)F)C(=O)NCc1nc(NC)n(-c2cccc(Cl)c2)n1.

What is the InChIKey of 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The InChIKey is IUHABFIUGGGBBL-KDDXFAOSSA-N. The full InChI is InChI=1S/C21H20Cl2F3N7O2/c1-28-19-30-17(31-33(19)15-4-2-3-14(23)9-15)10-29-20(35)32(11-16(34)21(24,25)26)18(27)12-5-7-13(22)8-6-12/h2-9,16,27,34H,10-11H2,1H3,(H,29,35)(H,28,30,31)/b27-18+/t16-/m0/s1.

What are the key properties of 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?

1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 530.34 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 154621960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).