2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H14N6O3S — CID 123499431

IUPAC2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1cc2cc(-c3cc(N=O)cc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2[nH]1
InChIInChI=1S/C18H14N6O3S/c19-15-7-11-3-9(1-2-14(11)20-15)10-4-12(6-13(5-10)24-27)17-21-18(23-22-17)28-8-16(25)26/h1-7,20H,8,19H2,(H,25,26)(H,21,22,23)
InChIKeyZJFREMGAODAGBU-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.78
Rot. Bonds6

About 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 123499431) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID123499431
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1cc2cc(-c3cc(N=O)cc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2[nH]1
InChIInChI=1S/C18H14N6O3S/c19-15-7-11-3-9(1-2-14(11)20-15)10-4-12(6-13(5-10)24-27)17-21-18(23-22-17)28-8-16(25)26/h1-7,20H,8,19H2,(H,25,26)(H,21,22,23)
InChIKeyZJFREMGAODAGBU-UHFFFAOYSA-N
XLogP3.78
TPSA150.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414380
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2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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CID 123846933
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CID 118478280
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CID 118478276
2-[[5-[3-(1,3-dimethylpyrazol-4-yl)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
[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]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium
CID 144951833
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
2-[[5-[3-(2-carbamoyl-4-methyl-1H-indol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 123499431) is 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1cc2cc(-c3cc(N=O)cc(-c4nc(SCC(=O)O)n[nH]4)c3)ccc2[nH]1.
What is the InChIKey of 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZJFREMGAODAGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c19-15-7-11-3-9(1-2-14(11)20-15)10-4-12(6-13(5-10)24-27)17-21-18(23-22-17)28-8-16(25)26/h1-7,20H,8,19H2,(H,25,26)(H,21,22,23).
What are the key properties of 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 394.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 123499431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).