4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

C20H21N3O2S — CID 7571326

IUPAC4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H21N3O2S/c1-4-13-26-20-22-21-19(15-7-6-8-18(14-15)24-3)23(20)16-9-11-17(12-10-16)25-5-2/h4,6-12,14H,1,5,13H2,2-3H3
InChIKeyVGRYGPAKCUEINB-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.62
Rot. Bonds8

About 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 7571326) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID7571326
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H21N3O2S/c1-4-13-26-20-22-21-19(15-7-6-8-18(14-15)24-3)23(20)16-9-11-17(12-10-16)25-5-2/h4,6-12,14H,1,5,13H2,2-3H3
InChIKeyVGRYGPAKCUEINB-UHFFFAOYSA-N
XLogP4.62
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868
methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2521065
4-[4-(4-ethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 2193992
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112782837
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 24562143
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112782834
N-[2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 16570298
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 112776183
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42973810
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 42972879
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40631143

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 7571326) is 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OCC)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is VGRYGPAKCUEINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-13-26-20-22-21-19(15-7-6-8-18(14-15)24-3)23(20)16-9-11-17(12-10-16)25-5-2/h4,6-12,14H,1,5,13H2,2-3H3.
What are the key properties of 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 367.47 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 7571326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).