2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane

C49H52F6N12O5 — CID 159153371

About 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane

2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane (PubChem CID 159153371) has the molecular formula C49H52F6N12O5 and a molecular weight of 1003.02 g/mol. Its IUPAC name is 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane.

Molecular Properties

• Compound Name: 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane
• PubChem CID: 159153371
• Molecular Formula: C49H52F6N12O5
• Molecular Weight: 1003.02 g/mol
• Exact Mass: 1002.41
• IUPAC Name: 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane
• SMILES: C.Cc1ccc(C(=O)Nc2cc(CCO)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cnn(C)c2C)nn1.Nc1cc(CCO)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H23F3N6O2.C15H15N5O2.C9H10F3NO.CH4/c1-14-4-5-17(10-22(14)33-13-21(30-31-33)20-12-28-32(3)15(20)2)23(35)29-19-9-16(6-7-34)8-18(11-19)24(25,26)27;1-9-4-5-11(15(21)22)6-14(9)20-8-13(17-18-20)12-7-16-19(3)10(12)2;10-9(11,12)7-3-6(1-2-14)4-8(13)5-7;/h4-5,8-13,34H,6-7H2,1-3H3,(H,29,35);4-8H,1-3H3,(H,21,22);3-5,14H,1-2,13H2;1H4
• InChIKey: KJOXDLWVGRKHPO-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 229.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.02
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane?

The IUPAC name of 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane (CID 159153371) is 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane.

What is the SMILES notation for 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane?

The canonical SMILES for 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane is C.Cc1ccc(C(=O)Nc2cc(CCO)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cnn(C)c2C)nn1.Nc1cc(CCO)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane?

The InChIKey is KJOXDLWVGRKHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2.C15H15N5O2.C9H10F3NO.CH4/c1-14-4-5-17(10-22(14)33-13-21(30-31-33)20-12-28-32(3)15(20)2)23(35)29-19-9-16(6-7-34)8-18(11-19)24(25,26)27;1-9-4-5-11(15(21)22)6-14(9)20-8-13(17-18-20)12-7-16-19(3)10(12)2;10-9(11,12)7-3-6(1-2-14)4-8(13)5-7;/h4-5,8-13,34H,6-7H2,1-3H3,(H,29,35);4-8H,1-3H3,(H,21,22);3-5,14H,1-2,13H2;1H4.

What are the key properties of 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane?

2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane has a molecular weight of 1003.02 g/mol, XLogP of 8.53, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-5-(trifluoromethyl)phenyl]ethanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane is sourced from PubChem (CID 159153371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).