4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole

C21H25N3O2 — CID 164857944

IUPAC4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESCOCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C21H25N3O2/c1-25-15-18-12-17(8-7-16-5-6-16)9-10-20(18)21-14-24(23-22-21)13-19-4-2-3-11-26-19/h9-10,12,14,16,19H,2-6,11,13,15H2,1H3/t19-/m1/s1
InChIKeyCKYVFBQVULQALL-LJQANCHMSA-N
MW351.45 g/mol
LogP3.42
Rot. Bonds5

About 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole

4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole (PubChem CID 164857944) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
PubChem CID164857944
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESCOCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C21H25N3O2/c1-25-15-18-12-17(8-7-16-5-6-16)9-10-20(18)21-14-24(23-22-21)13-19-4-2-3-11-26-19/h9-10,12,14,16,19H,2-6,11,13,15H2,1H3/t19-/m1/s1
InChIKeyCKYVFBQVULQALL-LJQANCHMSA-N
XLogP3.42
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.42
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

2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
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-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
CID 164856997
4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole
CID 164857034

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole (CID 164857944) is 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole is COCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The InChIKey is CKYVFBQVULQALL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-25-15-18-12-17(8-7-16-5-6-16)9-10-20(18)21-14-24(23-22-21)13-19-4-2-3-11-26-19/h9-10,12,14,16,19H,2-6,11,13,15H2,1H3/t19-/m1/s1.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole has a molecular weight of 351.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole is sourced from PubChem (CID 164857944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).