5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile

C15H18N4O — CID 82195986

IUPAC5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
SMILESCCOc1ccc(-n2nnc(C#N)c2C(C)(C)C)cc1
InChIInChI=1S/C15H18N4O/c1-5-20-12-8-6-11(7-9-12)19-14(15(2,3)4)13(10-16)17-18-19/h6-9H,5H2,1-4H3
InChIKeyBTHWHJJHFDVBGV-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.84
Rot. Bonds3

About 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile

5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile (PubChem CID 82195986) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
PubChem CID82195986
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
SMILESCCOc1ccc(-n2nnc(C#N)c2C(C)(C)C)cc1
InChIInChI=1S/C15H18N4O/c1-5-20-12-8-6-11(7-9-12)19-14(15(2,3)4)13(10-16)17-18-19/h6-9H,5H2,1-4H3
InChIKeyBTHWHJJHFDVBGV-UHFFFAOYSA-N
XLogP2.84
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile
CID 94939957
5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
CID 94939035
5-tert-butyl-1-(3,5-dimethylphenyl)triazole-4-carbonitrile
CID 82198704
5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
CID 82196612
[1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82196045
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240
1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82200464
5-(5-tert-butyl-4-cyanotriazol-1-yl)-2-hydroxybenzoic acid
CID 82199263
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-ethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82196030

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile (CID 82195986) is 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile is CCOc1ccc(-n2nnc(C#N)c2C(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile?
The InChIKey is BTHWHJJHFDVBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-5-20-12-8-6-11(7-9-12)19-14(15(2,3)4)13(10-16)17-18-19/h6-9H,5H2,1-4H3.
What are the key properties of 5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile?
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.84, 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-ethoxyphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82195986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).