2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H13N6O3S+ — CID 140774818

IUPAC2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC[n+]1[nH]ccc1-c1cc(N=O)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C14H12N6O3S/c1-20-11(2-3-15-20)8-4-9(6-10(5-8)19-23)13-16-14(18-17-13)24-7-12(21)22/h2-6H,7H2,1H3,(H2,16,17,18,21,22)/p+1
InChIKeyBLIVDZXTIOOCQF-UHFFFAOYSA-O
MW345.36 g/mol
LogP1.87
Rot. Bonds6

About 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 140774818) has the molecular formula C14H13N6O3S+ and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID140774818
Molecular FormulaC14H13N6O3S+
Molecular Weight345.36 g/mol
Exact Mass345.08
IUPAC Name2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC[n+]1[nH]ccc1-c1cc(N=O)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C14H12N6O3S/c1-20-11(2-3-15-20)8-4-9(6-10(5-8)19-23)13-16-14(18-17-13)24-7-12(21)22/h2-6H,7H2,1H3,(H2,16,17,18,21,22)/p+1
InChIKeyBLIVDZXTIOOCQF-UHFFFAOYSA-O
XLogP1.87
TPSA127.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 140774818) is 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C[n+]1[nH]ccc1-c1cc(N=O)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BLIVDZXTIOOCQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N6O3S/c1-20-11(2-3-15-20)8-4-9(6-10(5-8)19-23)13-16-14(18-17-13)24-7-12(21)22/h2-6H,7H2,1H3,(H2,16,17,18,21,22)/p+1.
What are the key properties of 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 345.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 140774818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).