1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile

C16H14N4S — CID 82197631

IUPAC1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2nnc(C#N)c2-c2cccs2)cc1
InChIInChI=1S/C16H14N4S/c1-11(2)12-5-7-13(8-6-12)20-16(14(10-17)18-19-20)15-4-3-9-21-15/h3-9,11H,1-2H3
InChIKeyALMPMAQDGSIJLU-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.99
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile

1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile (PubChem CID 82197631) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
PubChem CID82197631
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2nnc(C#N)c2-c2cccs2)cc1
InChIInChI=1S/C16H14N4S/c1-11(2)12-5-7-13(8-6-12)20-16(14(10-17)18-19-20)15-4-3-9-21-15/h3-9,11H,1-2H3
InChIKeyALMPMAQDGSIJLU-UHFFFAOYSA-N
XLogP3.99
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82198391
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 94937979
1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 94938759
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82210669
1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 82204032
1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82200787
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine
CID 94943770

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile (CID 82197631) is 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile is CC(C)c1ccc(-n2nnc(C#N)c2-c2cccs2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The InChIKey is ALMPMAQDGSIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-11(2)12-5-7-13(8-6-12)20-16(14(10-17)18-19-20)15-4-3-9-21-15/h3-9,11H,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile has a molecular weight of 294.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 82197631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).