1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol

C19H15F2N3O — CID 57302336

IUPAC1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol
SMILESCC(C#Cc1ccc(-c2cn[nH]n2)cc1)C(O)c1ccc(F)cc1F
InChIInChI=1S/C19H15F2N3O/c1-12(19(25)16-9-8-15(20)10-17(16)21)2-3-13-4-6-14(7-5-13)18-11-22-24-23-18/h4-12,19,25H,1H3,(H,22,23,24)
InChIKeyNSMPIDDCUMBLBV-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.47
Rot. Bonds3

About 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol

1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol (PubChem CID 57302336) has the molecular formula C19H15F2N3O and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol
PubChem CID57302336
Molecular FormulaC19H15F2N3O
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol
SMILESCC(C#Cc1ccc(-c2cn[nH]n2)cc1)C(O)c1ccc(F)cc1F
InChIInChI=1S/C19H15F2N3O/c1-12(19(25)16-9-8-15(20)10-17(16)21)2-3-13-4-6-14(7-5-13)18-11-22-24-23-18/h4-12,19,25H,1H3,(H,22,23,24)
InChIKeyNSMPIDDCUMBLBV-UHFFFAOYSA-N
XLogP3.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol?
The IUPAC name of 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol (CID 57302336) is 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol is CC(C#Cc1ccc(-c2cn[nH]n2)cc1)C(O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol?
The InChIKey is NSMPIDDCUMBLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O/c1-12(19(25)16-9-8-15(20)10-17(16)21)2-3-13-4-6-14(7-5-13)18-11-22-24-23-18/h4-12,19,25H,1H3,(H,22,23,24).
What are the key properties of 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol?
1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol has a molecular weight of 339.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-methyl-4-[4-(2H-triazol-4-yl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 57302336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).