4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

C18H15F2N3OS — CID 72933572

IUPAC4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(-c2cn(Cc3c(F)cccc3F)nn2)s1
InChIInChI=1S/C18H15F2N3OS/c1-18(2,24)9-8-12-6-7-17(25-12)16-11-23(22-21-16)10-13-14(19)4-3-5-15(13)20/h3-7,11,24H,10H2,1-2H3
InChIKeyQXHXFMNWAMFUIG-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.46
Rot. Bonds3

About 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 72933572) has the molecular formula C18H15F2N3OS and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID72933572
Molecular FormulaC18H15F2N3OS
Molecular Weight359.40 g/mol
Exact Mass359.09
IUPAC Name4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(-c2cn(Cc3c(F)cccc3F)nn2)s1
InChIInChI=1S/C18H15F2N3OS/c1-18(2,24)9-8-12-6-7-17(25-12)16-11-23(22-21-16)10-13-14(19)4-3-5-15(13)20/h3-7,11,24H,10H2,1-2H3
InChIKeyQXHXFMNWAMFUIG-UHFFFAOYSA-N
XLogP3.46
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (CID 72933572) is 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(-c2cn(Cc3c(F)cccc3F)nn2)s1.
What is the InChIKey of 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is QXHXFMNWAMFUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3OS/c1-18(2,24)9-8-12-6-7-17(25-12)16-11-23(22-21-16)10-13-14(19)4-3-5-15(13)20/h3-7,11,24H,10H2,1-2H3.
What are the key properties of 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 359.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 72933572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).