4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid

C13H14N4O4S — CID 28916267

IUPAC4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid
SMILESNn1c(SCCCOc2ccc(C(=O)O)cc2)nncc1=O
InChIInChI=1S/C13H14N4O4S/c14-17-11(18)8-15-16-13(17)22-7-1-6-21-10-4-2-9(3-5-10)12(19)20/h2-5,8H,1,6-7,14H2,(H,19,20)
InChIKeyNALOBXWQFLAVCD-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.61
Rot. Bonds7

About 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid

4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid (PubChem CID 28916267) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid
PubChem CID28916267
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid
SMILESNn1c(SCCCOc2ccc(C(=O)O)cc2)nncc1=O
InChIInChI=1S/C13H14N4O4S/c14-17-11(18)8-15-16-13(17)22-7-1-6-21-10-4-2-9(3-5-10)12(19)20/h2-5,8H,1,6-7,14H2,(H,19,20)
InChIKeyNALOBXWQFLAVCD-UHFFFAOYSA-N
XLogP0.61
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid with MolForge

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Related Compounds

4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916365
4-[3-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916363
4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one
CID 28915719
6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61304899
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532421
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 113431641
4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010091
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 28916149
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 78762464

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid (CID 28916267) is 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid is Nn1c(SCCCOc2ccc(C(=O)O)cc2)nncc1=O.
What is the InChIKey of 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid?
The InChIKey is NALOBXWQFLAVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c14-17-11(18)8-15-16-13(17)22-7-1-6-21-10-4-2-9(3-5-10)12(19)20/h2-5,8H,1,6-7,14H2,(H,19,20).
What are the key properties of 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid?
4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid has a molecular weight of 322.35 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid is sourced from PubChem (CID 28916267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).