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

C19H21FN4O2 — CID 93177065

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

(2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol (PubChem CID 93177065) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
• PubChem CID: 93177065
• Molecular Formula: C19H21FN4O2
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16
• IUPAC Name: (2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
• SMILES: CCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC[C@H](C)O)cc2)n1
• InChI: InChI=1S/C19H21FN4O2/c1-3-26-19-22-18(14-5-4-6-15(20)11-14)24(23-19)17-9-7-16(8-10-17)21-12-13(2)25/h4-11,13,21,25H,3,12H2,1-2H3/t13-/m0/s1
• InChIKey: JCNVXRFDJZDDCU-ZDUSSCGKSA-N
• XLogP: 3.26
• TPSA: 72.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.40
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol (CID 93177065) is (2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol.

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

The canonical SMILES for (2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol is CCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC[C@H](C)O)cc2)n1.

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

The InChIKey is JCNVXRFDJZDDCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-3-26-19-22-18(14-5-4-6-15(20)11-14)24(23-19)17-9-7-16(8-10-17)21-12-13(2)25/h4-11,13,21,25H,3,12H2,1-2H3/t13-/m0/s1.

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

(2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol has a molecular weight of 356.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol is sourced from PubChem (CID 93177065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).