1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde

C17H16N4O2 — CID 94944920

IUPAC1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
SMILESCc1cccc(OCCn2nnc(C=O)c2-c2ccncc2)c1
InChIInChI=1S/C17H16N4O2/c1-13-3-2-4-15(11-13)23-10-9-21-17(16(12-22)19-20-21)14-5-7-18-8-6-14/h2-8,11-12H,9-10H2,1H3
InChIKeyYTVVOCBSPDHKOY-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde

1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde (PubChem CID 94944920) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
PubChem CID94944920
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde
SMILESCc1cccc(OCCn2nnc(C=O)c2-c2ccncc2)c1
InChIInChI=1S/C17H16N4O2/c1-13-3-2-4-15(11-13)23-10-9-21-17(16(12-22)19-20-21)14-5-7-18-8-6-14/h2-8,11-12H,9-10H2,1H3
InChIKeyYTVVOCBSPDHKOY-UHFFFAOYSA-N
XLogP2.54
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazol-4-yl]methanol
CID 94944919
1-[2-(3-methylphenoxy)ethyl]-5-propyltriazole-4-carbaldehyde
CID 82209076
1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82209097
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198767
[5-(methoxymethyl)-1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209124
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
4-[2-(3-methylphenoxy)ethyl]pyridine
CID 64765282

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde (CID 94944920) is 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde is Cc1cccc(OCCn2nnc(C=O)c2-c2ccncc2)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde?
The InChIKey is YTVVOCBSPDHKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-13-3-2-4-15(11-13)23-10-9-21-17(16(12-22)19-20-21)14-5-7-18-8-6-14/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde?
1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde has a molecular weight of 308.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbaldehyde is sourced from PubChem (CID 94944920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).