3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C21H23N3O2S — CID 7813876

IUPAC3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCCc2ccc(OC)cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-14-24-20(17-7-11-19(26-3)12-8-17)22-23-21(24)27-15-13-16-5-9-18(25-2)10-6-16/h4-12H,1,13-15H2,2-3H3
InChIKeyRVBMZMFUIXNWLW-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.48
Rot. Bonds9

About 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 7813876) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID7813876
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCCc2ccc(OC)cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-14-24-20(17-7-11-19(26-3)12-8-17)22-23-21(24)27-15-13-16-5-9-18(25-2)10-6-16/h4-12H,1,13-15H2,2-3H3
InChIKeyRVBMZMFUIXNWLW-UHFFFAOYSA-N
XLogP4.48
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.48
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

2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7813791
1-(4-methoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366864
3-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7201988
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7556038
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31275785
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761
3-[(2,3-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201943

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 7813876) is 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCCc2ccc(OC)cc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is RVBMZMFUIXNWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-14-24-20(17-7-11-19(26-3)12-8-17)22-23-21(24)27-15-13-16-5-9-18(25-2)10-6-16/h4-12H,1,13-15H2,2-3H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 381.50 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 7813876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).