4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole

C17H19N3O — CID 164856807

IUPAC4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
SMILESCOCCn1cc(-c2ccc(C#CC3CC3)cc2C)nn1
InChIInChI=1S/C17H19N3O/c1-13-11-15(6-5-14-3-4-14)7-8-16(13)17-12-20(19-18-17)9-10-21-2/h7-8,11-12,14H,3-4,9-10H2,1-2H3
InChIKeyZNPZWLWCMADDID-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.66
Rot. Bonds4

About 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole

4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole (PubChem CID 164856807) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
PubChem CID164856807
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
SMILESCOCCn1cc(-c2ccc(C#CC3CC3)cc2C)nn1
InChIInChI=1S/C17H19N3O/c1-13-11-15(6-5-14-3-4-14)7-8-16(13)17-12-20(19-18-17)9-10-21-2/h7-8,11-12,14H,3-4,9-10H2,1-2H3
InChIKeyZNPZWLWCMADDID-UHFFFAOYSA-N
XLogP2.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
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 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole (CID 164856807) is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole is COCCn1cc(-c2ccc(C#CC3CC3)cc2C)nn1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole?
The InChIKey is ZNPZWLWCMADDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-11-15(6-5-14-3-4-14)7-8-16(13)17-12-20(19-18-17)9-10-21-2/h7-8,11-12,14H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole?
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole has a molecular weight of 281.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole is sourced from PubChem (CID 164856807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).