5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C26H27ClF3N9O3 — CID 155071500

About 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 155071500) has the molecular formula C26H27ClF3N9O3 and a molecular weight of 606.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 155071500
• Molecular Formula: C26H27ClF3N9O3
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.19
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: CC1(C)CNCCN1C(=O)c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C26H27ClF3N9O3/c1-25(2)14-31-10-11-37(25)23(41)21-18(4-3-9-32-21)39-15-33-20(34-39)13-38-24(42)36(12-19(40)26(28,29)30)22(35-38)16-5-7-17(27)8-6-16/h3-9,15,19,31,40H,10-14H2,1-2H3/t19-/m0/s1
• InChIKey: XRHZZGGOEIEDCV-IBGZPJMESA-N
• XLogP: 2.14
• TPSA: 135.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 155071500) is 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is CC1(C)CNCCN1C(=O)c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The InChIKey is XRHZZGGOEIEDCV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27ClF3N9O3/c1-25(2)14-31-10-11-37(25)23(41)21-18(4-3-9-32-21)39-15-33-20(34-39)13-38-24(42)36(12-19(40)26(28,29)30)22(35-38)16-5-7-17(27)8-6-16/h3-9,15,19,31,40H,10-14H2,1-2H3/t19-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 606.01 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 155071500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).