1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde

C12H13N3O — CID 82195057

IUPAC1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
SMILESCCc1ccccc1-n1nnc(C=O)c1C
InChIInChI=1S/C12H13N3O/c1-3-10-6-4-5-7-12(10)15-9(2)11(8-16)13-14-15/h4-8H,3H2,1-2H3
InChIKeySBYXDZPKWWABCX-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.95
Rot. Bonds3

About 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde

1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde (PubChem CID 82195057) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
PubChem CID82195057
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
SMILESCCc1ccccc1-n1nnc(C=O)c1C
InChIInChI=1S/C12H13N3O/c1-3-10-6-4-5-7-12(10)15-9(2)11(8-16)13-14-15/h4-8H,3H2,1-2H3
InChIKeySBYXDZPKWWABCX-UHFFFAOYSA-N
XLogP1.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
1-(2-ethylphenyl)-4,5-dimethyltriazole
CID 58328350
5-(3,4-dimethylphenyl)-1-(2-ethylphenyl)triazole-4-carbaldehyde
CID 82195119
1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82196367
5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198163
1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde
CID 94938900
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203377
1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
CID 94937669
1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde
CID 82199624
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde?
The IUPAC name of 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde (CID 82195057) is 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde is CCc1ccccc1-n1nnc(C=O)c1C.
What is the InChIKey of 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde?
The InChIKey is SBYXDZPKWWABCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-3-10-6-4-5-7-12(10)15-9(2)11(8-16)13-14-15/h4-8H,3H2,1-2H3.
What are the key properties of 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde?
1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde has a molecular weight of 215.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 82195057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).