[5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol

C20H21N3O — CID 94946092

IUPAC[5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
SMILESC=C(C)Cn1nnc(CO)c1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21N3O/c1-15(2)13-23-20(18(14-24)21-22-23)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19,24H,1,13-14H2,2H3
InChIKeyADUWJWYHFOFIIM-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.53
Rot. Bonds6

About [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol

[5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol (PubChem CID 94946092) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
PubChem CID94946092
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name[5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
SMILESC=C(C)Cn1nnc(CO)c1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21N3O/c1-15(2)13-23-20(18(14-24)21-22-23)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19,24H,1,13-14H2,2H3
InChIKeyADUWJWYHFOFIIM-UHFFFAOYSA-N
XLogP3.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol?
The IUPAC name of [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol (CID 94946092) is [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol.
What is the SMILES notation for [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol?
The canonical SMILES for [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol is C=C(C)Cn1nnc(CO)c1C(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol?
The InChIKey is ADUWJWYHFOFIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15(2)13-23-20(18(14-24)21-22-23)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19,24H,1,13-14H2,2H3.
What are the key properties of [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol?
[5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol has a molecular weight of 319.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol is sourced from PubChem (CID 94946092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).