2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde

C16H13N3O2 — CID 139267105

IUPAC2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H13N3O2/c20-11-13-6-4-5-9-16(13)21-12-14-10-19(18-17-14)15-7-2-1-3-8-15/h1-11H,12H2
InChIKeyNXOQONSWQRFQDY-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.66
Rot. Bonds5

About 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde

2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde (PubChem CID 139267105) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde
PubChem CID139267105
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H13N3O2/c20-11-13-6-4-5-9-16(13)21-12-14-10-19(18-17-14)15-7-2-1-3-8-15/h1-11H,12H2
InChIKeyNXOQONSWQRFQDY-UHFFFAOYSA-N
XLogP2.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenoxy)methyl]-1-phenyltriazole
CID 3065713
2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde
CID 155552516
2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde
CID 135028296
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
4-[[4-[[2-(4-formyl-1-phenylpyrazol-3-yl)phenoxy]methyl]triazol-1-yl]methyl]benzoic acid
CID 133083925
4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole
CID 137348899
2-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)benzaldehyde
CID 708797
4-[(3-ethylphenoxy)methyl]-1-phenyltriazole
CID 70911020
(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate
CID 1478618
1-phenyl-4-prop-2-enyltriazole
CID 70124249
4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide
CID 167745926

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde (CID 139267105) is 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde is O=Cc1ccccc1OCc1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde?
The InChIKey is NXOQONSWQRFQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-11-13-6-4-5-9-16(13)21-12-14-10-19(18-17-14)15-7-2-1-3-8-15/h1-11H,12H2.
What are the key properties of 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde?
2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde has a molecular weight of 279.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 139267105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).