2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine

C21H22N4O2 — CID 155507844

IUPAC2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine
SMILESCOc1ccccc1Cc1nc([C@@H]2C[C@@H]3CC[C@H]2O3)n(-c2ccccn2)n1
InChIInChI=1S/C21H22N4O2/c1-26-17-7-3-2-6-14(17)12-19-23-21(16-13-15-9-10-18(16)27-15)25(24-19)20-8-4-5-11-22-20/h2-8,11,15-16,18H,9-10,12-13H2,1H3/t15-,16+,18+/m0/s1
InChIKeyWYUKVTJBPVVCRS-LZLYRXPVSA-N
MW362.43 g/mol
LogP3.30
Rot. Bonds5

About 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine

2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine (PubChem CID 155507844) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine
PubChem CID155507844
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine
SMILESCOc1ccccc1Cc1nc([C@@H]2C[C@@H]3CC[C@H]2O3)n(-c2ccccn2)n1
InChIInChI=1S/C21H22N4O2/c1-26-17-7-3-2-6-14(17)12-19-23-21(16-13-15-9-10-18(16)27-15)25(24-19)20-8-4-5-11-22-20/h2-8,11,15-16,18H,9-10,12-13H2,1H3/t15-,16+,18+/m0/s1
InChIKeyWYUKVTJBPVVCRS-LZLYRXPVSA-N
XLogP3.30
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine with MolForge

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Related Compounds

4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 163318432
N-[(2-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601611
3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
CID 155493685
3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131933655
3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97444797
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988
(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155916317
2-[(2-methoxyphenyl)methyl]-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 82567587
N-[(2-methoxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112892285
(1R,2R,4S)-2-amino-4-[2-(2-fluorophenyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155938399
N-ethyl-2-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 55045486
1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
CID 155497960

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine?
The IUPAC name of 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine (CID 155507844) is 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine is COc1ccccc1Cc1nc([C@@H]2C[C@@H]3CC[C@H]2O3)n(-c2ccccn2)n1.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine?
The InChIKey is WYUKVTJBPVVCRS-LZLYRXPVSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-26-17-7-3-2-6-14(17)12-19-23-21(16-13-15-9-10-18(16)27-15)25(24-19)20-8-4-5-11-22-20/h2-8,11,15-16,18H,9-10,12-13H2,1H3/t15-,16+,18+/m0/s1.
What are the key properties of 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine?
2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine has a molecular weight of 362.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine is sourced from PubChem (CID 155507844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).