2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde

C13H15N3O3 — CID 43524862

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCc1nnc(C)n1C
InChIInChI=1S/C13H15N3O3/c1-9-14-15-12(16(9)2)8-19-13-10(7-17)5-4-6-11(13)18-3/h4-7H,8H2,1-3H3
InChIKeyQETOEBACMFBPHP-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.52
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde (PubChem CID 43524862) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde
PubChem CID43524862
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCc1nnc(C)n1C
InChIInChI=1S/C13H15N3O3/c1-9-14-15-12(16(9)2)8-19-13-10(7-17)5-4-6-11(13)18-3/h4-7H,8H2,1-3H3
InChIKeyQETOEBACMFBPHP-UHFFFAOYSA-N
XLogP1.52
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde (CID 43524862) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde is COc1cccc(C=O)c1OCc1nnc(C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde?
The InChIKey is QETOEBACMFBPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-14-15-12(16(9)2)8-19-13-10(7-17)5-4-6-11(13)18-3/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde has a molecular weight of 261.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 43524862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).