5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile

C20H16N6O — CID 122479682

IUPAC5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCc2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C20H16N6O/c21-10-19-20(24-25-23-19)17-7-4-8-18(9-17)27-14-16-11-22-26(13-16)12-15-5-2-1-3-6-15/h1-9,11,13H,12,14H2,(H,23,24,25)
InChIKeyMFMPOIGCLCXRCX-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.17
Rot. Bonds6

About 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479682) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479682
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCc2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C20H16N6O/c21-10-19-20(24-25-23-19)17-7-4-8-18(9-17)27-14-16-11-22-26(13-16)12-15-5-2-1-3-6-15/h1-9,11,13H,12,14H2,(H,23,24,25)
InChIKeyMFMPOIGCLCXRCX-UHFFFAOYSA-N
XLogP3.17
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477779
5-[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479662
5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479674
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479671
5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479642
5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469
5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
CID 122478168
5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479656
5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile
CID 146558143
5-[3-[(1,3,3-trimethyl-2-oxoindol-5-yl)oxymethyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479529

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479682) is 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OCc2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is MFMPOIGCLCXRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c21-10-19-20(24-25-23-19)17-7-4-8-18(9-17)27-14-16-11-22-26(13-16)12-15-5-2-1-3-6-15/h1-9,11,13H,12,14H2,(H,23,24,25).
What are the key properties of 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 356.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).