4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole

C19H23N3O — CID 118183322

IUPAC4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole
SMILESCc1ccc(Cn2cc(COCC3C[C@@H]4C=C[C@H]3C4)nn2)cc1
InChIInChI=1S/C19H23N3O/c1-14-2-4-15(5-3-14)10-22-11-19(20-21-22)13-23-12-18-9-16-6-7-17(18)8-16/h2-7,11,16-18H,8-10,12-13H2,1H3/t16-,17+,18?/m1/s1
InChIKeyICOZCFAJTOQZSH-DVKDBIPTSA-N
MW309.41 g/mol
LogP3.36
Rot. Bonds6

About 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole

4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole (PubChem CID 118183322) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole
PubChem CID118183322
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole
SMILESCc1ccc(Cn2cc(COCC3C[C@@H]4C=C[C@H]3C4)nn2)cc1
InChIInChI=1S/C19H23N3O/c1-14-2-4-15(5-3-14)10-22-11-19(20-21-22)13-23-12-18-9-16-6-7-17(18)8-16/h2-7,11,16-18H,8-10,12-13H2,1H3/t16-,17+,18?/m1/s1
InChIKeyICOZCFAJTOQZSH-DVKDBIPTSA-N
XLogP3.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
1-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 176852075
4-[[(4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-2H-triazole
CID 70660075
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-[(4-methylphenyl)methyl]azanium
CID 11920515
6-[[4-[2-[2-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]pyridine-2-carbaldehyde
CID 176852090
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 806634
N-[[1-[(4-ethylphenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66194177
1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole
CID 144608414
1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine
CID 155804076
(2S)-3-[(4-methylphenyl)methyl]-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966616
2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene
CID 100942086

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole?
The IUPAC name of 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole (CID 118183322) is 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole.
What is the SMILES notation for 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole?
The canonical SMILES for 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole is Cc1ccc(Cn2cc(COCC3C[C@@H]4C=C[C@H]3C4)nn2)cc1.
What is the InChIKey of 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole?
The InChIKey is ICOZCFAJTOQZSH-DVKDBIPTSA-N. The full InChI is InChI=1S/C19H23N3O/c1-14-2-4-15(5-3-14)10-22-11-19(20-21-22)13-23-12-18-9-16-6-7-17(18)8-16/h2-7,11,16-18H,8-10,12-13H2,1H3/t16-,17+,18?/m1/s1.
What are the key properties of 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole?
4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole has a molecular weight of 309.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1-[(4-methylphenyl)methyl]triazole is sourced from PubChem (CID 118183322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).