2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid

C18H19N5O3S — CID 20818346

IUPAC2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid
SMILESCC(Nc1cccc(OCNc2cccc(-n3cn[nH]c3=S)c2)c1)C(=O)O
InChIInChI=1S/C18H19N5O3S/c1-12(17(24)25)21-14-5-3-7-16(9-14)26-11-19-13-4-2-6-15(8-13)23-10-20-22-18(23)27/h2-10,12,19,21H,11H2,1H3,(H,22,27)(H,24,25)
InChIKeyWCCCKTHPRJUECS-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.26
Rot. Bonds8

About 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid

2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid (PubChem CID 20818346) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid.

Molecular Properties

Compound Name2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid
PubChem CID20818346
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid
SMILESCC(Nc1cccc(OCNc2cccc(-n3cn[nH]c3=S)c2)c1)C(=O)O
InChIInChI=1S/C18H19N5O3S/c1-12(17(24)25)21-14-5-3-7-16(9-14)26-11-19-13-4-2-6-15(8-13)23-10-20-22-18(23)27/h2-10,12,19,21H,11H2,1H3,(H,22,27)(H,24,25)
InChIKeyWCCCKTHPRJUECS-UHFFFAOYSA-N
XLogP3.26
TPSA104.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid
CID 58616731
2-[3-(2-methylpropoxy)anilino]propanoic acid
CID 66174540
CID 58884341
CID 58884341
CID 58764730
CID 58764730
2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid
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CID 59112620
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2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid
CID 89049927
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
(2R)-2-[3-(2-amino-2-oxoethoxy)anilino]-N-tert-butylpropanamide
CID 35636251
2-(3-aminoanilino)propanoic acid
CID 23338715
2-[3-(aminomethyl)anilino]propanoic acid
CID 174745837
2-[3-[1-(1H-pyrazol-5-yl)ethylamino]phenoxy]acetamide
CID 54881785

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid?
The IUPAC name of 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid (CID 20818346) is 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid.
What is the SMILES notation for 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid?
The canonical SMILES for 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid is CC(Nc1cccc(OCNc2cccc(-n3cn[nH]c3=S)c2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid?
The InChIKey is WCCCKTHPRJUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-12(17(24)25)21-14-5-3-7-16(9-14)26-11-19-13-4-2-6-15(8-13)23-10-20-22-18(23)27/h2-10,12,19,21H,11H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid?
2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid has a molecular weight of 385.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid is sourced from PubChem (CID 20818346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).