5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole

C18H16N4O — CID 164858280

IUPAC5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(Cc2ccno2)nn1
InChIInChI=1S/C18H16N4O/c1-13-10-15(5-4-14-2-3-14)6-7-17(13)18-12-22(21-20-18)11-16-8-9-19-23-16/h6-10,12,14H,2-3,11H2,1H3
InChIKeyUFCFIBPMVYIYFW-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.05
Rot. Bonds3

About 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole

5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole (PubChem CID 164858280) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole
PubChem CID164858280
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(Cc2ccno2)nn1
InChIInChI=1S/C18H16N4O/c1-13-10-15(5-4-14-2-3-14)6-7-17(13)18-12-22(21-20-18)11-16-8-9-19-23-16/h6-10,12,14H,2-3,11H2,1H3
InChIKeyUFCFIBPMVYIYFW-UHFFFAOYSA-N
XLogP3.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole
CID 170762910
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole
CID 164857047
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
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine
CID 164858354
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole
CID 164858559
2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
CID 170762975

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole (CID 164858280) is 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole is Cc1cc(C#CC2CC2)ccc1-c1cn(Cc2ccno2)nn1.
What is the InChIKey of 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is UFCFIBPMVYIYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-13-10-15(5-4-14-2-3-14)6-7-17(13)18-12-22(21-20-18)11-16-8-9-19-23-16/h6-10,12,14H,2-3,11H2,1H3.
What are the key properties of 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole?
5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 304.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 164858280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).