1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile

C16H14N4OS — CID 94944947

IUPAC1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCc1ccc(OCCn2nnc(C#N)c2-c2cccs2)cc1
InChIInChI=1S/C16H14N4OS/c1-12-4-6-13(7-5-12)21-9-8-20-16(14(11-17)18-19-20)15-3-2-10-22-15/h2-7,10H,8-9H2,1H3
InChIKeyRGFAFYXKSFFGLS-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.27
Rot. Bonds5

About 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile

1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile (PubChem CID 94944947) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
PubChem CID94944947
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCc1ccc(OCCn2nnc(C#N)c2-c2cccs2)cc1
InChIInChI=1S/C16H14N4OS/c1-12-4-6-13(7-5-12)21-9-8-20-16(14(11-17)18-19-20)15-3-2-10-22-15/h2-7,10H,8-9H2,1H3
InChIKeyRGFAFYXKSFFGLS-UHFFFAOYSA-N
XLogP3.27
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82210669
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 82204032
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82198391
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
1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
CID 94945035
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile (CID 94944947) is 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile is Cc1ccc(OCCn2nnc(C#N)c2-c2cccs2)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile?
The InChIKey is RGFAFYXKSFFGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-12-4-6-13(7-5-12)21-9-8-20-16(14(11-17)18-19-20)15-3-2-10-22-15/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile?
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 94944947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).