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

C11H11N3OS — CID 82210670

IUPAC1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde
SMILESC=C(C)Cn1nnc(C=O)c1-c1cccs1
InChIInChI=1S/C11H11N3OS/c1-8(2)6-14-11(9(7-15)12-13-14)10-4-3-5-16-10/h3-5,7H,1,6H2,2H3
InChIKeyJWYCBMCVJUBRAX-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.40
Rot. Bonds4

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

1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde (PubChem CID 82210670) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde
PubChem CID82210670
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde
SMILESC=C(C)Cn1nnc(C=O)c1-c1cccs1
InChIInChI=1S/C11H11N3OS/c1-8(2)6-14-11(9(7-15)12-13-14)10-4-3-5-16-10/h3-5,7H,1,6H2,2H3
InChIKeyJWYCBMCVJUBRAX-UHFFFAOYSA-N
XLogP2.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82210669
5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
CID 82210709
1-(1-phenylethyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82206205
1-(2-methylprop-2-enyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82210820
1-(2-ethoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82197467
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-(2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82199012
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
CID 82210784
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
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
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde (CID 82210670) is 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde is C=C(C)Cn1nnc(C=O)c1-c1cccs1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
The InChIKey is JWYCBMCVJUBRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-8(2)6-14-11(9(7-15)12-13-14)10-4-3-5-16-10/h3-5,7H,1,6H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde?
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde has a molecular weight of 233.30 g/mol, XLogP of 2.40, 4 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-carbaldehyde is sourced from PubChem (CID 82210670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).