3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

C14H14N3O5S- — CID 7424849

IUPAC3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCn1c(COc2ccc3c(c2)OCO3)nnc1SCCC(=O)[O-]
InChIInChI=1S/C14H15N3O5S/c1-17-12(15-16-14(17)23-5-4-13(18)19)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,18,19)/p-1
InChIKeyQGVYQQHANJUTKP-UHFFFAOYSA-M
MW336.35 g/mol
LogP0.35
Rot. Bonds7

About 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 7424849) has the molecular formula C14H14N3O5S- and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID7424849
Molecular FormulaC14H14N3O5S-
Molecular Weight336.35 g/mol
Exact Mass336.07
IUPAC Name3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCn1c(COc2ccc3c(c2)OCO3)nnc1SCCC(=O)[O-]
InChIInChI=1S/C14H15N3O5S/c1-17-12(15-16-14(17)23-5-4-13(18)19)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,18,19)/p-1
InChIKeyQGVYQQHANJUTKP-UHFFFAOYSA-M
XLogP0.35
TPSA98.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660048
2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21165631
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150280
ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3705462
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495729
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500161
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 16644053
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865041
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042
3-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8849001
4-[2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
CID 648253

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 7424849) is 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is Cn1c(COc2ccc3c(c2)OCO3)nnc1SCCC(=O)[O-].
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is QGVYQQHANJUTKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N3O5S/c1-17-12(15-16-14(17)23-5-4-13(18)19)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,18,19)/p-1.
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 336.35 g/mol, XLogP of 0.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 7424849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).