1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile

C15H12N4S — CID 82198391

IUPAC1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCCc1ccc(-n2nnc(C#N)c2-c2cccs2)cc1
InChIInChI=1S/C15H12N4S/c1-2-11-5-7-12(8-6-11)19-15(13(10-16)17-18-19)14-4-3-9-20-14/h3-9H,2H2,1H3
InChIKeyPPESYXOSUZVVRL-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.43
Rot. Bonds3

About 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile

1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile (PubChem CID 82198391) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
PubChem CID82198391
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCCc1ccc(-n2nnc(C#N)c2-c2cccs2)cc1
InChIInChI=1S/C15H12N4S/c1-2-11-5-7-12(8-6-11)19-15(13(10-16)17-18-19)14-4-3-9-20-14/h3-9H,2H2,1H3
InChIKeyPPESYXOSUZVVRL-UHFFFAOYSA-N
XLogP3.43
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82197631
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
1-(4-ethylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82198431
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82210669
1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 94938759
[1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 94936106
1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 82204032
1-(4-ethylphenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbonitrile
CID 94938483
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
CID 94935952
1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82200787
3-(4-ethylphenyl)-2-thiophen-2-ylimidazo[4,5-b]quinoxaline
CID 2015262

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile (CID 82198391) is 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile is CCc1ccc(-n2nnc(C#N)c2-c2cccs2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The InChIKey is PPESYXOSUZVVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-2-11-5-7-12(8-6-11)19-15(13(10-16)17-18-19)14-4-3-9-20-14/h3-9H,2H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile has a molecular weight of 280.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 82198391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).