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

C13H15N3O3S — CID 100516590

IUPAC4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C13H15N3O3S/c17-12(18)7-4-8-20-13-14-11(15-16-13)9-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,18)(H,14,15,16)
InChIKeySVSAISBZBUVWOB-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.34
Rot. Bonds8

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

4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (PubChem CID 100516590) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
PubChem CID100516590
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C13H15N3O3S/c17-12(18)7-4-8-20-13-14-11(15-16-13)9-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,18)(H,14,15,16)
InChIKeySVSAISBZBUVWOB-UHFFFAOYSA-N
XLogP2.34
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693306
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 126391573
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2126186
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29316962
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 30388859
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
N-(3,5-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378674
2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21378825

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (CID 100516590) is 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1n[nH]c(COc2ccccc2)n1.
What is the InChIKey of 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The InChIKey is SVSAISBZBUVWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-12(18)7-4-8-20-13-14-11(15-16-13)9-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid has a molecular weight of 293.35 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 100516590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).