2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H13N5O4S — CID 118478254

IUPAC2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(C(=O)Nc2ccccc2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C17H13N5O4S/c23-14(24)9-27-17-19-15(20-21-17)10-6-11(8-13(7-10)22-26)16(25)18-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,25)(H,23,24)(H,19,20,21)
InChIKeyYSYCAZBYHSELPZ-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.30
Rot. Bonds7

About 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478254) has the molecular formula C17H13N5O4S and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478254
Molecular FormulaC17H13N5O4S
Molecular Weight383.39 g/mol
Exact Mass383.07
IUPAC Name2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(C(=O)Nc2ccccc2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C17H13N5O4S/c23-14(24)9-27-17-19-15(20-21-17)10-6-11(8-13(7-10)22-26)16(25)18-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,25)(H,23,24)(H,19,20,21)
InChIKeyYSYCAZBYHSELPZ-UHFFFAOYSA-N
XLogP3.30
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid
CID 144951836
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2-[[5-[3-(2-methyl-1H-pyrazol-2-ium-3-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[5-[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123499431
2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478257
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
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CID 43342254
2-[[5-[3-(hydroxyamino)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951598
2-[[5-[3-(hydroxyamino)-5-(1H-indol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 126620868
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478254) is 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=Nc1cc(C(=O)Nc2ccccc2)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YSYCAZBYHSELPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4S/c23-14(24)9-27-17-19-15(20-21-17)10-6-11(8-13(7-10)22-26)16(25)18-12-4-2-1-3-5-12/h1-8H,9H2,(H,18,25)(H,23,24)(H,19,20,21).
What are the key properties of 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 383.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).