3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde

C19H18ClN3O3S — CID 55753603

IUPAC3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nnc(COc2ccccc2Cl)n1C
InChIInChI=1S/C19H18ClN3O3S/c1-23-18(11-26-17-6-4-3-5-15(17)20)21-22-19(23)27-12-14-9-13(10-24)7-8-16(14)25-2/h3-10H,11-12H2,1-2H3
InChIKeyQRMYEDHEFWGKOO-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.16
Rot. Bonds8

About 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde

3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde (PubChem CID 55753603) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
PubChem CID55753603
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nnc(COc2ccccc2Cl)n1C
InChIInChI=1S/C19H18ClN3O3S/c1-23-18(11-26-17-6-4-3-5-15(17)20)21-22-19(23)27-12-14-9-13(10-24)7-8-16(14)25-2/h3-10H,11-12H2,1-2H3
InChIKeyQRMYEDHEFWGKOO-UHFFFAOYSA-N
XLogP4.16
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.16
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

1-[3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 33161718
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161499
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34432259
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30396108
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 33161653
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9404430
3-[(2-chlorophenoxy)methyl]-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161503
4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
CID 46479695

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde (CID 55753603) is 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CSc1nnc(COc2ccccc2Cl)n1C.
What is the InChIKey of 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The InChIKey is QRMYEDHEFWGKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-23-18(11-26-17-6-4-3-5-15(17)20)21-22-19(23)27-12-14-9-13(10-24)7-8-16(14)25-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde has a molecular weight of 403.89 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 55753603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).