3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile

C19H18N4 — CID 82222010

IUPAC3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile
SMILESCC(C)c1ccc(-c2cnnn2Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N4/c1-14(2)17-6-8-18(9-7-17)19-12-21-22-23(19)13-16-5-3-4-15(10-16)11-20/h3-10,12,14H,13H2,1-2H3
InChIKeyXBAKALCAZUXVCH-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.99
Rot. Bonds4

About 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile

3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile (PubChem CID 82222010) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile
PubChem CID82222010
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile
SMILESCC(C)c1ccc(-c2cnnn2Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N4/c1-14(2)17-6-8-18(9-7-17)19-12-21-22-23(19)13-16-5-3-4-15(10-16)11-20/h3-10,12,14H,13H2,1-2H3
InChIKeyXBAKALCAZUXVCH-UHFFFAOYSA-N
XLogP3.99
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
CID 94963138
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
CID 102525651
[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 94963163
3-(2-methylpropyl)benzonitrile
CID 19024755
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
3-(2-methylbutyl)benzonitrile
CID 56618618
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158014

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile (CID 82222010) is 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile is CC(C)c1ccc(-c2cnnn2Cc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is XBAKALCAZUXVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c1-14(2)17-6-8-18(9-7-17)19-12-21-22-23(19)13-16-5-3-4-15(10-16)11-20/h3-10,12,14H,13H2,1-2H3.
What are the key properties of 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile?
3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 82222010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).