[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol

C21H25N3O2 — CID 164858088

IUPAC[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
SMILESCc1ccc(C#CC2CC2)cc1C(O)c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C21H25N3O2/c1-15-5-6-17(10-9-16-7-8-16)12-19(15)21(25)20-14-24(23-22-20)13-18-4-2-3-11-26-18/h5-6,12,14,16,18,21,25H,2-4,7-8,11,13H2,1H3
InChIKeyDHLYSHIOETZBLH-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.00
Rot. Bonds4

About [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol

[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol (PubChem CID 164858088) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
PubChem CID164858088
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
SMILESCc1ccc(C#CC2CC2)cc1C(O)c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C21H25N3O2/c1-15-5-6-17(10-9-16-7-8-16)12-19(15)21(25)20-14-24(23-22-20)13-18-4-2-3-11-26-18/h5-6,12,14,16,18,21,25H,2-4,7-8,11,13H2,1H3
InChIKeyDHLYSHIOETZBLH-UHFFFAOYSA-N
XLogP3.00
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopropylethynyl)-2-[1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 164857428
4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
CID 164858111
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257
4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164858228
4-[4-(2-cyclopropylethynyl)phenyl]-2-methyl-1-(oxan-2-ylmethyl)imidazole
CID 164858129
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
CID 164856878
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089

Frequently Asked Questions

What is the IUPAC name of [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol?
The IUPAC name of [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol (CID 164858088) is [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol is Cc1ccc(C#CC2CC2)cc1C(O)c1cn(CC2CCCCO2)nn1.
What is the InChIKey of [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol?
The InChIKey is DHLYSHIOETZBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-5-6-17(10-9-16-7-8-16)12-19(15)21(25)20-14-24(23-22-20)13-18-4-2-3-11-26-18/h5-6,12,14,16,18,21,25H,2-4,7-8,11,13H2,1H3.
What are the key properties of [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol?
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol has a molecular weight of 351.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 164858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).