3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde

C10H9N3O2 — CID 84671353

IUPAC3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde
SMILESCOc1cc(C=O)ccc1-n1cncn1
InChIInChI=1S/C10H9N3O2/c1-15-10-4-8(5-14)2-3-9(10)13-7-11-6-12-13/h2-7H,1H3
InChIKeyCEGCYSRZCLOFHR-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.09
Rot. Bonds3

About 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde

3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 84671353) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde
PubChem CID84671353
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde
SMILESCOc1cc(C=O)ccc1-n1cncn1
InChIInChI=1S/C10H9N3O2/c1-15-10-4-8(5-14)2-3-9(10)13-7-11-6-12-13/h2-7H,1H3
InChIKeyCEGCYSRZCLOFHR-UHFFFAOYSA-N
XLogP1.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.09
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

5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile
CID 59509576
4-methoxy-3-(1,2,4-triazol-1-yl)aniline
CID 82512225
dipotassium;4-imidazol-1-yl-3-methoxybenzaldehyde;carbonate
CID 159846685
2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471195
4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
CID 122625900
2-fluoro-3-methoxy-N-methyl-6-(1,2,4-triazol-1-yl)aniline
CID 172704588
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 24980594
CID 130345281
CID 130345281
[2-methoxy-6-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 84672375
4-methoxy-3-(2-pyridin-4-ylpropan-2-yloxy)benzaldehyde
CID 117051990
(5-formyl-2-methoxyphenoxy)boronic acid
CID 139979594
3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66309771

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde?
The IUPAC name of 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde (CID 84671353) is 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde.
What is the SMILES notation for 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde?
The canonical SMILES for 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde is COc1cc(C=O)ccc1-n1cncn1.
What is the InChIKey of 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde?
The InChIKey is CEGCYSRZCLOFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-15-10-4-8(5-14)2-3-9(10)13-7-11-6-12-13/h2-7H,1H3.
What are the key properties of 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde?
3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde has a molecular weight of 203.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde is sourced from PubChem (CID 84671353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).