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

C27H29FN4O3 — CID 93177067

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

(2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93177067) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is (2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 93177067
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: (2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccccc1OC[C@@H](O)CNc1ccc(-n2nc(OC(C)C)nc2-c2cccc(F)c2)cc1
• InChI: InChI=1S/C27H29FN4O3/c1-18(2)35-27-30-26(20-8-6-9-21(28)15-20)32(31-27)23-13-11-22(12-14-23)29-16-24(33)17-34-25-10-5-4-7-19(25)3/h4-15,18,24,29,33H,16-17H2,1-3H3/t24-/m0/s1
• InChIKey: RKTUMLPINYBQDU-DEOSSOPVSA-N
• XLogP: 5.02
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol (CID 93177067) is (2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol.

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

The canonical SMILES for (2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CNc1ccc(-n2nc(OC(C)C)nc2-c2cccc(F)c2)cc1.

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

The InChIKey is RKTUMLPINYBQDU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18(2)35-27-30-26(20-8-6-9-21(28)15-20)32(31-27)23-13-11-22(12-14-23)29-16-24(33)17-34-25-10-5-4-7-19(25)3/h4-15,18,24,29,33H,16-17H2,1-3H3/t24-/m0/s1.

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

(2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 476.55 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]anilino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93177067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).