2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide

C24H18Cl2F3N9O3 — CID 155165888

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide (PubChem CID 155165888) has the molecular formula C24H18Cl2F3N9O3 and a molecular weight of 608.37 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide
• PubChem CID: 155165888
• Molecular Formula: C24H18Cl2F3N9O3
• Molecular Weight: 608.37 g/mol
• Exact Mass: 607.09
• IUPAC Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide
• SMILES: O=C(Nc1[nH]ncc1Cl)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C24H18Cl2F3N9O3/c25-14-7-5-13(6-8-14)21-35-37(23(41)36(21)10-18(39)24(27,28)29)11-19-30-12-38(34-19)17-4-2-1-3-15(17)22(40)32-20-16(26)9-31-33-20/h1-9,12,18,39H,10-11H2,(H2,31,32,33,40)
• InChIKey: MCJVSDZBISXLPK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 148.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.37
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide?

The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide (CID 155165888) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide.

What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide?

The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide is O=C(Nc1[nH]ncc1Cl)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.

What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide?

The InChIKey is MCJVSDZBISXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N9O3/c25-14-7-5-13(6-8-14)21-35-37(23(41)36(21)10-18(39)24(27,28)29)11-19-30-12-38(34-19)17-4-2-1-3-15(17)22(40)32-20-16(26)9-31-33-20/h1-9,12,18,39H,10-11H2,(H2,31,32,33,40).

What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide?

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide has a molecular weight of 608.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 155165888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).