(E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

C22H21F2N7O — CID 163506169

About (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

(E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (PubChem CID 163506169) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.

Molecular Properties

• Compound Name: (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
• PubChem CID: 163506169
• Molecular Formula: C22H21F2N7O
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.18
• IUPAC Name: (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
• SMILES: CC(C/C=C/c1ccc(-n2cnnn2)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H21F2N7O/c1-16(3-2-4-17-5-8-19(9-6-17)31-15-26-28-29-31)22(32,12-30-14-25-13-27-30)20-10-7-18(23)11-21(20)24/h2,4-11,13-16,32H,3,12H2,1H3/b4-2+
• InChIKey: CYTGYEOVOVFMCG-DUXPYHPUSA-N
• XLogP: 3.16
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?

The IUPAC name of (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (CID 163506169) is (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.

What is the SMILES notation for (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?

The canonical SMILES for (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is CC(C/C=C/c1ccc(-n2cnnn2)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?

The InChIKey is CYTGYEOVOVFMCG-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H21F2N7O/c1-16(3-2-4-17-5-8-19(9-6-17)31-15-26-28-29-31)22(32,12-30-14-25-13-27-30)20-10-7-18(23)11-21(20)24/h2,4-11,13-16,32H,3,12H2,1H3/b4-2+.

What are the key properties of (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?

(E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol has a molecular weight of 437.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is sourced from PubChem (CID 163506169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).