2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

C13H16N4O3S — CID 104825782

IUPAC2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCCCn1c(SCc2cccc(N)c2C(=O)O)n[nH]c1=O
InChIInChI=1S/C13H16N4O3S/c1-2-6-17-12(20)15-16-13(17)21-7-8-4-3-5-9(14)10(8)11(18)19/h3-5H,2,6-7,14H2,1H3,(H,15,20)(H,18,19)
InChIKeyBKHPPKQLVVQOQC-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.55
Rot. Bonds6

About 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 104825782) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID104825782
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCCCn1c(SCc2cccc(N)c2C(=O)O)n[nH]c1=O
InChIInChI=1S/C13H16N4O3S/c1-2-6-17-12(20)15-16-13(17)21-7-8-4-3-5-9(14)10(8)11(18)19/h3-5H,2,6-7,14H2,1H3,(H,15,20)(H,18,19)
InChIKeyBKHPPKQLVVQOQC-UHFFFAOYSA-N
XLogP1.55
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 107119871
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63582173
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 55129091
5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581804
3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62883033
4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 17435353
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 47060432
2-amino-6-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 113457466
methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2650711
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64537769

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 104825782) is 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is CCCn1c(SCc2cccc(N)c2C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is BKHPPKQLVVQOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-6-17-12(20)15-16-13(17)21-7-8-4-3-5-9(14)10(8)11(18)19/h3-5H,2,6-7,14H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 104825782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).