N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide

C22H18Cl2F3N9O2 — CID 155055926

About N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide

N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide (PubChem CID 155055926) has the molecular formula C22H18Cl2F3N9O2 and a molecular weight of 568.35 g/mol. Its IUPAC name is N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide
• PubChem CID: 155055926
• Molecular Formula: C22H18Cl2F3N9O2
• Molecular Weight: 568.35 g/mol
• Exact Mass: 567.09
• IUPAC Name: N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide
• SMILES: [H]/N=C/CC(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F
• InChI: InChI=1S/C22H18Cl2F3N9O2/c23-14-5-3-13(4-6-14)19-33-35(11-17-30-12-36(32-17)20-15(24)2-1-9-29-20)21(38)34(19)10-16(22(25,26)27)31-18(37)7-8-28/h1-6,8-9,12,16,28H,7,10-11H2,(H,31,37)/b28-8+
• InChIKey: IZNADJITWWZFHC-YLKCYHHESA-N
• XLogP: 3.13
• TPSA: 136.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.35
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide?

The IUPAC name of N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide (CID 155055926) is N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide.

What is the SMILES notation for N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide?

The canonical SMILES for N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide is [H]/N=C/CC(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F.

What is the InChIKey of N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide?

The InChIKey is IZNADJITWWZFHC-YLKCYHHESA-N. The full InChI is InChI=1S/C22H18Cl2F3N9O2/c23-14-5-3-13(4-6-14)19-33-35(11-17-30-12-36(32-17)20-15(24)2-1-9-29-20)21(38)34(19)10-16(22(25,26)27)31-18(37)7-8-28/h1-6,8-9,12,16,28H,7,10-11H2,(H,31,37)/b28-8+.

What are the key properties of N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide?

N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide has a molecular weight of 568.35 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-3-iminopropanamide is sourced from PubChem (CID 155055926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).