5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile

C19H19N5 — CID 94939957

IUPAC5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1-c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C19H19N5/c1-19(2,3)18-17(13-20)22-23-24(18)16-6-4-14(5-7-16)12-15-8-10-21-11-9-15/h4-11H,12H2,1-3H3
InChIKeyMZXBEWXXPNSWHX-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.42
Rot. Bonds3

About 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile

5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile (PubChem CID 94939957) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile
PubChem CID94939957
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1-c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C19H19N5/c1-19(2,3)18-17(13-20)22-23-24(18)16-6-4-14(5-7-16)12-15-8-10-21-11-9-15/h4-11H,12H2,1-3H3
InChIKeyMZXBEWXXPNSWHX-UHFFFAOYSA-N
XLogP3.42
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
CID 94939035
5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
CID 82196612
5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82195201
5-(5-tert-butyl-4-cyanotriazol-1-yl)-2-hydroxybenzoic acid
CID 82199263
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
CID 82195795
1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94938700
1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199678
1-(4-ethylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82198431
4-[[4-(pyridin-4-ylmethyl)phenyl]methyl]pyridine
CID 20646252
5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
CID 94937449

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile (CID 94939957) is 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile is CC(C)(C)c1c(C#N)nnn1-c1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile?
The InChIKey is MZXBEWXXPNSWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-19(2,3)18-17(13-20)22-23-24(18)16-6-4-14(5-7-16)12-15-8-10-21-11-9-15/h4-11H,12H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile?
5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile has a molecular weight of 317.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 94939957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).