4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C20H18N3O3S- — CID 7722235

IUPAC4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESC=CCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1cccc(OC)c1
InChIInChI=1S/C20H19N3O3S/c1-3-11-23-18(16-5-4-6-17(12-16)26-2)21-22-20(23)27-13-14-7-9-15(10-8-14)19(24)25/h3-10,12H,1,11,13H2,2H3,(H,24,25)/p-1
InChIKeyDXSTUDXHNNPQPS-UHFFFAOYSA-M
MW380.45 g/mol
LogP2.80
Rot. Bonds8

About 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 7722235) has the molecular formula C20H18N3O3S- and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID7722235
Molecular FormulaC20H18N3O3S-
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESC=CCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1cccc(OC)c1
InChIInChI=1S/C20H19N3O3S/c1-3-11-23-18(16-5-4-6-17(12-16)26-2)21-22-20(23)27-13-14-7-9-15(10-8-14)19(24)25/h3-10,12H,1,11,13H2,2H3,(H,24,25)/p-1
InChIKeyDXSTUDXHNNPQPS-UHFFFAOYSA-M
XLogP2.80
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 46134903
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810899
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 5189138
3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 6466318
N-(4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3960106
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19730688
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3242703
N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83284736
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761
1-(9H-fluoren-2-yl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2300903
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3475683

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 7722235) is 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is C=CCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1cccc(OC)c1.
What is the InChIKey of 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is DXSTUDXHNNPQPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N3O3S/c1-3-11-23-18(16-5-4-6-17(12-16)26-2)21-22-20(23)27-13-14-7-9-15(10-8-14)19(24)25/h3-10,12H,1,11,13H2,2H3,(H,24,25)/p-1.
What are the key properties of 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 380.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7722235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).