3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C17H20N4O3S2 — CID 112786114

IUPAC3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCOc1ccc(-c2nc(CSc3n[nH]c(=O)n3CC)cs2)cc1OC
InChIInChI=1S/C17H20N4O3S2/c1-4-21-16(22)19-20-17(21)26-10-12-9-25-15(18-12)11-6-7-13(24-5-2)14(8-11)23-3/h6-9H,4-5,10H2,1-3H3,(H,19,22)
InChIKeyUAHSOSMSOJZMOQ-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.41
Rot. Bonds8

About 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 112786114) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID112786114
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCOc1ccc(-c2nc(CSc3n[nH]c(=O)n3CC)cs2)cc1OC
InChIInChI=1S/C17H20N4O3S2/c1-4-21-16(22)19-20-17(21)26-10-12-9-25-15(18-12)11-6-7-13(24-5-2)14(8-11)23-3/h6-9H,4-5,10H2,1-3H3,(H,19,22)
InChIKeyUAHSOSMSOJZMOQ-UHFFFAOYSA-N
XLogP3.41
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 55996511
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55518748
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16603650
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37061583
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 30050974
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 16539520
2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16511439
3-[3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33224351
4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 47093603
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
4-benzyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 4857022

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 112786114) is 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCOc1ccc(-c2nc(CSc3n[nH]c(=O)n3CC)cs2)cc1OC.
What is the InChIKey of 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is UAHSOSMSOJZMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-4-21-16(22)19-20-17(21)26-10-12-9-25-15(18-12)11-6-7-13(24-5-2)14(8-11)23-3/h6-9H,4-5,10H2,1-3H3,(H,19,22).
What are the key properties of 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 392.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 112786114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).