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

C14H17N3O3S — CID 2958771

IUPAC3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCCCOc1ccccc1-c1nc(SCCC(=O)O)n[nH]1
InChIInChI=1S/C14H17N3O3S/c1-2-8-20-11-6-4-3-5-10(11)13-15-14(17-16-13)21-9-7-12(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyLROMEDCVFRIWIN-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.83
Rot. Bonds8

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

3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 2958771) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID2958771
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCCCOc1ccccc1-c1nc(SCCC(=O)O)n[nH]1
InChIInChI=1S/C14H17N3O3S/c1-2-8-20-11-6-4-3-5-10(11)13-15-14(17-16-13)21-9-7-12(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyLROMEDCVFRIWIN-UHFFFAOYSA-N
XLogP2.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Methylethyl 2-[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-ylthio]acetate
CID 663508
3-(allylthio)-5-(4-butoxyphenyl)-4H-1,2,4-triazole
CID 2215072
1-Phenyl-2-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991475
Methylethyl 2-[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-ylthio]acetate
CID 865719
[4-Ethyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 865720
5-(2-methoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
CID 849683
3-(allylthio)-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 2214409
[5-(2-Isopropoxy-phenyl)-4H-[1,2,4]triazol-3-yl-sulfanyl]acetic acid
CID 2865041
Propanoic acid, 3-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio-
CID 613546
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 942385
triazolothiadiazine, 6J
CID 17757161
5-(2-Methoxylphenyl)-3-[5-hydroxy-4-pyrone-2-yl-methylmercapto]-4-amino-1,2,4-triazole (6i)
CID 118704743

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 2958771) is 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CCCOc1ccccc1-c1nc(SCCC(=O)O)n[nH]1.
What is the InChIKey of 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is LROMEDCVFRIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-8-20-11-6-4-3-5-10(11)13-15-14(17-16-13)21-9-7-12(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 2958771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).