4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde

C17H16N4O2S — CID 46479320

IUPAC4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C17H16N4O2S/c1-12-3-6-15(7-4-12)21-17(18-19-20-21)24-11-14-9-13(10-22)5-8-16(14)23-2/h3-10H,11H2,1-2H3
InChIKeyCHPRWDXDKPPLPA-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.08
Rot. Bonds6

About 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde

4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde (PubChem CID 46479320) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
PubChem CID46479320
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C17H16N4O2S/c1-12-3-6-15(7-4-12)21-17(18-19-20-21)24-11-14-9-13(10-22)5-8-16(14)23-2/h3-10H,11H2,1-2H3
InChIKeyCHPRWDXDKPPLPA-UHFFFAOYSA-N
XLogP3.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861158
1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4882191
4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
CID 46479373
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
1-[4-methoxy-3-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
CID 7713627
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
CID 46479695
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2616969
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 24579692
3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908859
5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 26240693

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde (CID 46479320) is 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde is COc1ccc(C=O)cc1CSc1nnnn1-c1ccc(C)cc1.
What is the InChIKey of 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde?
The InChIKey is CHPRWDXDKPPLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12-3-6-15(7-4-12)21-17(18-19-20-21)24-11-14-9-13(10-22)5-8-16(14)23-2/h3-10H,11H2,1-2H3.
What are the key properties of 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde?
4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde has a molecular weight of 340.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde is sourced from PubChem (CID 46479320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).