1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile

C16H20N4O — CID 82209175

IUPAC1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1ccc(OCCn2nnc(C#N)c2CC(C)C)cc1
InChIInChI=1S/C16H20N4O/c1-12(2)10-16-15(11-17)18-19-20(16)8-9-21-14-6-4-13(3)5-7-14/h4-7,12H,8-10H2,1-3H3
InChIKeyXLVHCKRNBDHNJF-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.74
Rot. Bonds6

About 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile

1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile (PubChem CID 82209175) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
PubChem CID82209175
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1ccc(OCCn2nnc(C#N)c2CC(C)C)cc1
InChIInChI=1S/C16H20N4O/c1-12(2)10-16-15(11-17)18-19-20(16)8-9-21-14-6-4-13(3)5-7-14/h4-7,12H,8-10H2,1-3H3
InChIKeyXLVHCKRNBDHNJF-UHFFFAOYSA-N
XLogP2.74
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208657
1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile (CID 82209175) is 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile is Cc1ccc(OCCn2nnc(C#N)c2CC(C)C)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile?
The InChIKey is XLVHCKRNBDHNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12(2)10-16-15(11-17)18-19-20(16)8-9-21-14-6-4-13(3)5-7-14/h4-7,12H,8-10H2,1-3H3.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile?
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82209175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).