2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid

C15H12N6O6S — CID 118478261

IUPAC2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H12N6O6S/c22-12(23)6-20-5-10(4-16-20)8-1-9(3-11(2-8)21(26)27)14-17-15(19-18-14)28-7-13(24)25/h1-5H,6-7H2,(H,22,23)(H,24,25)(H,17,18,19)
InChIKeyKKDCPZSAJHIDKK-UHFFFAOYSA-N
MW404.36 g/mol
LogP1.50
Rot. Bonds8

About 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid

2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid (PubChem CID 118478261) has the molecular formula C15H12N6O6S and a molecular weight of 404.36 g/mol. Its IUPAC name is 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid
PubChem CID118478261
Molecular FormulaC15H12N6O6S
Molecular Weight404.36 g/mol
Exact Mass404.05
IUPAC Name2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H12N6O6S/c22-12(23)6-20-5-10(4-16-20)8-1-9(3-11(2-8)21(26)27)14-17-15(19-18-14)28-7-13(24)25/h1-5H,6-7H2,(H,22,23)(H,24,25)(H,17,18,19)
InChIKeyKKDCPZSAJHIDKK-UHFFFAOYSA-N
XLogP1.50
TPSA177.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478264
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
3-[3-(2-hydroxyprop-2-enylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-(2-methylpropyl)-5-nitrobenzamide
CID 158577225
1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610574
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
1-[[5-[3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159203803
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60876015
2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414317

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid (CID 118478261) is 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid is O=C(O)CSc1n[nH]c(-c2cc(-c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid?
The InChIKey is KKDCPZSAJHIDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O6S/c22-12(23)6-20-5-10(4-16-20)8-1-9(3-11(2-8)21(26)27)14-17-15(19-18-14)28-7-13(24)25/h1-5H,6-7H2,(H,22,23)(H,24,25)(H,17,18,19).
What are the key properties of 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid?
2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid has a molecular weight of 404.36 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 118478261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).