diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol

C18H15N3O — CID 3367395

IUPACdiphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol
SMILESC#CCn1ncnc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15N3O/c1-2-13-21-17(19-14-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h1,3-12,14,22H,13H2
InChIKeyXEYUUSWSMCVMBR-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.20
Rot. Bonds4

About diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol

diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol (PubChem CID 3367395) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Namediphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol
PubChem CID3367395
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Namediphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol
SMILESC#CCn1ncnc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15N3O/c1-2-13-21-17(19-14-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h1,3-12,14,22H,13H2
InChIKeyXEYUUSWSMCVMBR-UHFFFAOYSA-N
XLogP2.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol (CID 3367395) is diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol is C#CCn1ncnc1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol?
The InChIKey is XEYUUSWSMCVMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-2-13-21-17(19-14-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h1,3-12,14,22H,13H2.
What are the key properties of diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol?
diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol has a molecular weight of 289.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2-prop-2-ynyl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 3367395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).