3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile

C17H15N5 — CID 84759377

IUPAC3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nnnc2CCc2ccccc2)c1
InChIInChI=1S/C17H15N5/c18-12-15-7-4-8-16(11-15)13-22-17(19-20-21-22)10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,13H2
InChIKeyMKYSCOVILCPECK-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.38
Rot. Bonds5

About 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile

3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile (PubChem CID 84759377) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile
PubChem CID84759377
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC Name3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nnnc2CCc2ccccc2)c1
InChIInChI=1S/C17H15N5/c18-12-15-7-4-8-16(11-15)13-22-17(19-20-21-22)10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,13H2
InChIKeyMKYSCOVILCPECK-UHFFFAOYSA-N
XLogP2.38
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
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3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
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3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride
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3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
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3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 27092177
4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile
CID 84759416
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-(phosphanylmethyl)benzonitrile
CID 143041927
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
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CID 1437603

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile (CID 84759377) is 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2nnnc2CCc2ccccc2)c1.
What is the InChIKey of 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile?
The InChIKey is MKYSCOVILCPECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5/c18-12-15-7-4-8-16(11-15)13-22-17(19-20-21-22)10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,13H2.
What are the key properties of 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile?
3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile has a molecular weight of 289.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 84759377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).