(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol

C24H29F3N4O3 — CID 93176994

About (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93176994) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 93176994
• Molecular Formula: C24H29F3N4O3
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.22
• IUPAC Name: (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC[C@H](O)COCC(C)C)cc2)n1
• InChI: InChI=1S/C24H29F3N4O3/c1-4-34-23-29-22(17-5-7-18(8-6-17)24(25,26)27)31(30-23)20-11-9-19(10-12-20)28-13-21(32)15-33-14-16(2)3/h5-12,16,21,28,32H,4,13-15H2,1-3H3/t21-/m0/s1
• InChIKey: VPMWXAKKXFAPIB-NRFANRHFSA-N
• XLogP: 4.80
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol?

The IUPAC name of (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol (CID 93176994) is (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol is CCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC[C@H](O)COCC(C)C)cc2)n1.

What is the InChIKey of (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol?

The InChIKey is VPMWXAKKXFAPIB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-4-34-23-29-22(17-5-7-18(8-6-17)24(25,26)27)31(30-23)20-11-9-19(10-12-20)28-13-21(32)15-33-14-16(2)3/h5-12,16,21,28,32H,4,13-15H2,1-3H3/t21-/m0/s1.

What are the key properties of (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol?

(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 478.52 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93176994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).