2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile

C17H16N6O — CID 56800878

IUPAC2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile
SMILESCOc1ccc(NCc2ccccc2C#N)cc1-n1nnnc1C
InChIInChI=1S/C17H16N6O/c1-12-20-21-22-23(12)16-9-15(7-8-17(16)24-2)19-11-14-6-4-3-5-13(14)10-18/h3-9,19H,11H2,1-2H3
InChIKeyFDWLZXBXCYMANG-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.46
Rot. Bonds5

About 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile

2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile (PubChem CID 56800878) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile
PubChem CID56800878
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile
SMILESCOc1ccc(NCc2ccccc2C#N)cc1-n1nnnc1C
InChIInChI=1S/C17H16N6O/c1-12-20-21-22-23(12)16-9-15(7-8-17(16)24-2)19-11-14-6-4-3-5-13(14)10-18/h3-9,19H,11H2,1-2H3
InChIKeyFDWLZXBXCYMANG-UHFFFAOYSA-N
XLogP2.46
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-3-(5-methyltetrazol-1-yl)aniline
CID 71997939
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56574156
N-[(2,3-dimethoxyphenyl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 78882897
1-(5-tert-butyl-2-methoxyphenyl)-5-methyltetrazole
CID 90209171
(2S)-2-amino-N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]propanamide
CID 119313707
N-[(4-methoxyphenyl)methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 75430415
N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]-3-pyridin-2-ylpropanamide
CID 134813273
2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
CID 114017959
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56514542

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile?
The IUPAC name of 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile (CID 56800878) is 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile?
The canonical SMILES for 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile is COc1ccc(NCc2ccccc2C#N)cc1-n1nnnc1C.
What is the InChIKey of 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile?
The InChIKey is FDWLZXBXCYMANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-12-20-21-22-23(12)16-9-15(7-8-17(16)24-2)19-11-14-6-4-3-5-13(14)10-18/h3-9,19H,11H2,1-2H3.
What are the key properties of 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile?
2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile has a molecular weight of 320.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]methyl]benzonitrile is sourced from PubChem (CID 56800878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).