4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole

C23H23N3O — CID 164857047

IUPAC4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole
SMILESCO[C@@H](Cn1cc(-c2ccc(C#CC3CC3)cc2C)nn1)c1ccccc1
InChIInChI=1S/C23H23N3O/c1-17-14-19(11-10-18-8-9-18)12-13-21(17)22-15-26(25-24-22)16-23(27-2)20-6-4-3-5-7-20/h3-7,12-15,18,23H,8-9,16H2,1-2H3/t23-/m0/s1
InChIKeyPNJHJOJWOKSCLP-QHCPKHFHSA-N
MW357.46 g/mol
LogP4.40
Rot. Bonds5

About 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole

4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole (PubChem CID 164857047) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole
PubChem CID164857047
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole
SMILESCO[C@@H](Cn1cc(-c2ccc(C#CC3CC3)cc2C)nn1)c1ccccc1
InChIInChI=1S/C23H23N3O/c1-17-14-19(11-10-18-8-9-18)12-13-21(17)22-15-26(25-24-22)16-23(27-2)20-6-4-3-5-7-20/h3-7,12-15,18,23H,8-9,16H2,1-2H3/t23-/m0/s1
InChIKeyPNJHJOJWOKSCLP-QHCPKHFHSA-N
XLogP4.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.40
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-[(2R)-2-methoxy-2-phenylethyl]triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole (CID 164857047) is 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole is CO[C@@H](Cn1cc(-c2ccc(C#CC3CC3)cc2C)nn1)c1ccccc1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole?
The InChIKey is PNJHJOJWOKSCLP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23N3O/c1-17-14-19(11-10-18-8-9-18)12-13-21(17)22-15-26(25-24-22)16-23(27-2)20-6-4-3-5-7-20/h3-7,12-15,18,23H,8-9,16H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole?
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole has a molecular weight of 357.46 g/mol, XLogP of 4.40, 5 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-[(2R)-2-methoxy-2-phenylethyl]triazole is sourced from PubChem (CID 164857047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).