5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile

C18H16N4O — CID 122479502

IUPAC5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(C)cc(OCc2cccc(-c3n[nH]nc3C#N)c2)c1
InChIInChI=1S/C18H16N4O/c1-12-6-13(2)8-16(7-12)23-11-14-4-3-5-15(9-14)18-17(10-19)20-22-21-18/h3-9H,11H2,1-2H3,(H,20,21,22)
InChIKeyFGCVDYQTVIOEKJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.54
Rot. Bonds4

About 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479502) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479502
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(C)cc(OCc2cccc(-c3n[nH]nc3C#N)c2)c1
InChIInChI=1S/C18H16N4O/c1-12-6-13(2)8-16(7-12)23-11-14-4-3-5-15(9-14)18-17(10-19)20-22-21-18/h3-9H,11H2,1-2H3,(H,20,21,22)
InChIKeyFGCVDYQTVIOEKJ-UHFFFAOYSA-N
XLogP3.54
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479662
5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479529
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650
5-[3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
CID 170147881
5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477362
5-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477779
5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479642
5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479674
5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479656
5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479682
5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile (CID 122479502) is 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile is Cc1cc(C)cc(OCc2cccc(-c3n[nH]nc3C#N)c2)c1.
What is the InChIKey of 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is FGCVDYQTVIOEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-6-13(2)8-16(7-12)23-11-14-4-3-5-15(9-14)18-17(10-19)20-22-21-18/h3-9H,11H2,1-2H3,(H,20,21,22).
What are the key properties of 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).