4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde

C11H11N3O2S — CID 3345198

IUPAC4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1ncn[nH]1
InChIInChI=1S/C11H11N3O2S/c1-16-10-3-2-8(5-15)4-9(10)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
InChIKeySZVHCLQMQLAUKV-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.92
Rot. Bonds5

About 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde

4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde (PubChem CID 3345198) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde
PubChem CID3345198
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1ncn[nH]1
InChIInChI=1S/C11H11N3O2S/c1-16-10-3-2-8(5-15)4-9(10)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
InChIKeySZVHCLQMQLAUKV-UHFFFAOYSA-N
XLogP1.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine
CID 64619259
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778668
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
CID 103706200
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
CID 46479695
4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
CID 46479320
N'-hydroxy-2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 77065947
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55753603
4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde
CID 55753601
5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
CID 21177764

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde?
The IUPAC name of 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde (CID 3345198) is 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde.
What is the SMILES notation for 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde?
The canonical SMILES for 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde is COc1ccc(C=O)cc1CSc1ncn[nH]1.
What is the InChIKey of 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde?
The InChIKey is SZVHCLQMQLAUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-16-10-3-2-8(5-15)4-9(10)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14).
What are the key properties of 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde?
4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde has a molecular weight of 249.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde is sourced from PubChem (CID 3345198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).