1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile

C18H22N4O — CID 94945035

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(OCCn2nnc(C#N)c2C2CC2)cc1
InChIInChI=1S/C18H22N4O/c1-18(2,3)14-6-8-15(9-7-14)23-11-10-22-17(13-4-5-13)16(12-19)20-21-22/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyAKRFNBNTVRHHBW-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.40
Rot. Bonds5

About 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile

1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile (PubChem CID 94945035) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
PubChem CID94945035
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(OCCn2nnc(C#N)c2C2CC2)cc1
InChIInChI=1S/C18H22N4O/c1-18(2,3)14-6-8-15(9-7-14)23-11-10-22-17(13-4-5-13)16(12-19)20-21-22/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeyAKRFNBNTVRHHBW-UHFFFAOYSA-N
XLogP3.40
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
CID 82209641
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240
1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82200464
1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015
1-[2-(4-chlorophenoxy)ethyl]-5-cyclopropyltriazol-4-amine
CID 79548359
5-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94944982
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
5-cyclobutyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbaldehyde
CID 82209194

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile (CID 94945035) is 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile is CC(C)(C)c1ccc(OCCn2nnc(C#N)c2C2CC2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile?
The InChIKey is AKRFNBNTVRHHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-18(2,3)14-6-8-15(9-7-14)23-11-10-22-17(13-4-5-13)16(12-19)20-21-22/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile?
1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile is sourced from PubChem (CID 94945035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).