1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile

C11H10N4S — CID 82210669

IUPAC1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
SMILESC=C(C)Cn1nnc(C#N)c1-c1cccs1
InChIInChI=1S/C11H10N4S/c1-8(2)7-15-11(9(6-12)13-14-15)10-4-3-5-16-10/h3-5H,1,7H2,2H3
InChIKeyYAHNXVBAFOZLAU-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile

1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile (PubChem CID 82210669) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
PubChem CID82210669
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
SMILESC=C(C)Cn1nnc(C#N)c1-c1cccs1
InChIInChI=1S/C11H10N4S/c1-8(2)7-15-11(9(6-12)13-14-15)10-4-3-5-16-10/h3-5H,1,7H2,2H3
InChIKeyYAHNXVBAFOZLAU-UHFFFAOYSA-N
XLogP2.45
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82210670
1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 82204032
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
CID 82210762
1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82198391
1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82197631
1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile
CID 82210639
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 94938759
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile (CID 82210669) is 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile is C=C(C)Cn1nnc(C#N)c1-c1cccs1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The InChIKey is YAHNXVBAFOZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-8(2)7-15-11(9(6-12)13-14-15)10-4-3-5-16-10/h3-5H,1,7H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile?
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile has a molecular weight of 230.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 82210669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).