3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole

C19H20ClN3O3S — CID 33161499

IUPAC3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(OCCSc2nnc(COc3ccccc3Cl)n2C)cc1
InChIInChI=1S/C19H20ClN3O3S/c1-23-18(13-26-17-6-4-3-5-16(17)20)21-22-19(23)27-12-11-25-15-9-7-14(24-2)8-10-15/h3-10H,11-13H2,1-2H3
InChIKeyRMQHRGATILINGR-UHFFFAOYSA-N
MW405.91 g/mol
LogP4.23
Rot. Bonds9

About 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole

3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 33161499) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID33161499
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(OCCSc2nnc(COc3ccccc3Cl)n2C)cc1
InChIInChI=1S/C19H20ClN3O3S/c1-23-18(13-26-17-6-4-3-5-16(17)20)21-22-19(23)27-12-11-25-15-9-7-14(24-2)8-10-15/h3-10H,11-13H2,1-2H3
InChIKeyRMQHRGATILINGR-UHFFFAOYSA-N
XLogP4.23
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenoxy)methyl]-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161503
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 7016215
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 7755001
1-(4-chlorophenoxy)-3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 24573828
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 46793376
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55753603
(1R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41438513
2-[(2-chlorophenoxy)methyl]-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 16997380
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9404430

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole (CID 33161499) is 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(OCCSc2nnc(COc3ccccc3Cl)n2C)cc1.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is RMQHRGATILINGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-23-18(13-26-17-6-4-3-5-16(17)20)21-22-19(23)27-12-11-25-15-9-7-14(24-2)8-10-15/h3-10H,11-13H2,1-2H3.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 405.91 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 33161499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).