4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

C21H25N3O4S — CID 19731265

IUPAC4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25N3O4S/c1-6-24-20(15-11-17(26-3)19(28-5)18(12-15)27-4)22-23-21(24)29-13-14-8-7-9-16(10-14)25-2/h7-12H,6,13H2,1-5H3
InChIKeyDAMUCTZVHQNMMD-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.29
Rot. Bonds9

About 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 19731265) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID19731265
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc(OC)c2)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25N3O4S/c1-6-24-20(15-11-17(26-3)19(28-5)18(12-15)27-4)22-23-21(24)29-13-14-8-7-9-16(10-14)25-2/h7-12H,6,13H2,1-5H3
InChIKeyDAMUCTZVHQNMMD-UHFFFAOYSA-N
XLogP4.29
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17384135
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301882
3-[(3-bromophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 92645023
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475272
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
3-[4-ethyl-5-[(3-methoxy-4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 126839553
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7409931
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 17306230

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 19731265) is 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is CCn1c(SCc2cccc(OC)c2)nnc1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is DAMUCTZVHQNMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-6-24-20(15-11-17(26-3)19(28-5)18(12-15)27-4)22-23-21(24)29-13-14-8-7-9-16(10-14)25-2/h7-12H,6,13H2,1-5H3.
What are the key properties of 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 415.52 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 19731265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).