4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole

C21H25N3O2 — CID 164857034

IUPAC4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole
SMILESC(#CC1CC1)c1ccc(-c2cn(CCOC[C@H]3CCCCO3)nn2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-13-26-20(3-1)16-25-14-12-24-15-21(22-23-24)19-10-8-18(9-11-19)7-6-17-4-5-17/h8-11,15,17,20H,1-5,12-14,16H2/t20-/m1/s1
InChIKeyRJCQPTFBLRIZSR-HXUWFJFHSA-N
MW351.45 g/mol
LogP3.29
Rot. Bonds6

About 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole

4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole (PubChem CID 164857034) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole
PubChem CID164857034
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole
SMILESC(#CC1CC1)c1ccc(-c2cn(CCOC[C@H]3CCCCO3)nn2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-13-26-20(3-1)16-25-14-12-24-15-21(22-23-24)19-10-8-18(9-11-19)7-6-17-4-5-17/h8-11,15,17,20H,1-5,12-14,16H2/t20-/m1/s1
InChIKeyRJCQPTFBLRIZSR-HXUWFJFHSA-N
XLogP3.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine
CID 164856123
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
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
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one
CID 164856247
2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
CID 164856878
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine
CID 153349678
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
1-[2-(cyclopentylmethoxy)ethyl]-4-(oxolan-2-yl)triazole
CID 166257900

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole (CID 164857034) is 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole is C(#CC1CC1)c1ccc(-c2cn(CCOC[C@H]3CCCCO3)nn2)cc1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole?
The InChIKey is RJCQPTFBLRIZSR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-13-26-20(3-1)16-25-14-12-24-15-21(22-23-24)19-10-8-18(9-11-19)7-6-17-4-5-17/h8-11,15,17,20H,1-5,12-14,16H2/t20-/m1/s1.
What are the key properties of 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole?
4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole has a molecular weight of 351.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole is sourced from PubChem (CID 164857034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).