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

C17H14N5O4S+ — CID 144951836

IUPAC2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(C(=O)Nc2ccccc2)cc(-c2[nH]nc(SCC(=O)O)[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)/p+1
InChIKeyYSYCAZBYHSELPZ-UHFFFAOYSA-O
MW384.40 g/mol
LogP2.72
Rot. Bonds7

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

2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid (PubChem CID 144951836) has the molecular formula C17H14N5O4S+ and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid
PubChem CID144951836
Molecular FormulaC17H14N5O4S+
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC Name2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(C(=O)Nc2ccccc2)cc(-c2[nH]nc(SCC(=O)O)[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)/p+1
InChIKeyYSYCAZBYHSELPZ-UHFFFAOYSA-O
XLogP2.72
TPSA138.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478254
5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 169354728
3-[[7-oxo-3-(phenylcarbamoyl)-2,4-dihydroindazol-5-yl]sulfanyl]propanoic acid
CID 123781585
2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240713
3-nitroso-N-[3-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 143710833
3,5-dibenzamido-N-phenylbenzamide
CID 17340966
N,5-diphenylpyridine-3-carboxamide
CID 110683714
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
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
N,2,6-triphenylpyrylium-4-carboxamide
CID 2751530
2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240638
N-phenyl-3-(2-phenylacetyl)benzamide
CID 162068879

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid (CID 144951836) is 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid is O=Nc1cc(C(=O)Nc2ccccc2)cc(-c2[nH]nc(SCC(=O)O)[nH+]2)c1.
What is the InChIKey of 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid?
The InChIKey is YSYCAZBYHSELPZ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid?
2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid has a molecular weight of 384.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-nitroso-5-(phenylcarbamoyl)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 144951836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).