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

C23H25N3O3S — CID 38112935

IUPAC1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESC=CCn1c(COc2ccccc2C)nnc1SCc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C23H25N3O3S/c1-5-12-26-22(14-29-20-9-7-6-8-16(20)2)24-25-23(26)30-15-19-13-18(17(3)27)10-11-21(19)28-4/h5-11,13H,1,12,14-15H2,2-4H3
InChIKeyWURAWZLKCJJEEW-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.86
Rot. Bonds10

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

1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 38112935) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID38112935
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESC=CCn1c(COc2ccccc2C)nnc1SCc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C23H25N3O3S/c1-5-12-26-22(14-29-20-9-7-6-8-16(20)2)24-25-23(26)30-15-19-13-18(17(3)27)10-11-21(19)28-4/h5-11,13H,1,12,14-15H2,2-4H3
InChIKeyWURAWZLKCJJEEW-UHFFFAOYSA-N
XLogP4.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.86
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

1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2537534
1-[4-methoxy-3-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2118211
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
3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378206
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378196
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
N-(4-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378165
propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2978110
3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 5170068
N-(4-methyl-3-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5036267

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (CID 38112935) is 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is C=CCn1c(COc2ccccc2C)nnc1SCc1cc(C(C)=O)ccc1OC.
What is the InChIKey of 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is WURAWZLKCJJEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-12-26-22(14-29-20-9-7-6-8-16(20)2)24-25-23(26)30-15-19-13-18(17(3)27)10-11-21(19)28-4/h5-11,13H,1,12,14-15H2,2-4H3.
What are the key properties of 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 38112935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).