2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

C14H17N3O4S — CID 133150143

IUPAC2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)O
InChIInChI=1S/C14H17N3O4S/c1-4-11(13(18)19)22-14-15-12(16-17-14)8-5-9(20-2)7-10(6-8)21-3/h5-7,11H,4H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyZIAPDYYAEBCYIL-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.44
Rot. Bonds7

About 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (PubChem CID 133150143) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
PubChem CID133150143
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)O
InChIInChI=1S/C14H17N3O4S/c1-4-11(13(18)19)22-14-15-12(16-17-14)8-5-9(20-2)7-10(6-8)21-3/h5-7,11H,4H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyZIAPDYYAEBCYIL-UHFFFAOYSA-N
XLogP2.44
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 100516083
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 18100928
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 124661994
(2R)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 100516218
1-[[5-(3-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610604
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645043
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4990656
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (CID 133150143) is 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is CCC(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)O.
What is the InChIKey of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The InChIKey is ZIAPDYYAEBCYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-4-11(13(18)19)22-14-15-12(16-17-14)8-5-9(20-2)7-10(6-8)21-3/h5-7,11H,4H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid has a molecular weight of 323.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 133150143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).