1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

C21H21N3O2S — CID 2537534

IUPAC1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESC=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-4-12-24-20(16-8-6-5-7-9-16)22-23-21(24)27-14-18-13-17(15(2)25)10-11-19(18)26-3/h4-11,13H,1,12,14H2,2-3H3
InChIKeyWPDZMLMQJYFBKN-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.63
Rot. Bonds8

About 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 2537534) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID2537534
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESC=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-4-12-24-20(16-8-6-5-7-9-16)22-23-21(24)27-14-18-13-17(15(2)25)10-11-19(18)26-3/h4-11,13H,1,12,14H2,2-3H3
InChIKeyWPDZMLMQJYFBKN-UHFFFAOYSA-N
XLogP4.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.63
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

1-[3-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 1327803
1-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2397791
1-[4-methoxy-3-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2118211
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 38112935
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
1-[3-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7724073
1-[4-methoxy-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 7235212
3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 8953088
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1264554
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602652

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (CID 2537534) is 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1ccccc1.
What is the InChIKey of 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is WPDZMLMQJYFBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-12-24-20(16-8-6-5-7-9-16)22-23-21(24)27-14-18-13-17(15(2)25)10-11-19(18)26-3/h4-11,13H,1,12,14H2,2-3H3.
What are the key properties of 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 379.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2537534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).