2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid

C16H19N5O5S — CID 19800924

IUPAC2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid
SMILESCCCc1c(CSc2n[nH]c(NNC(=O)C(=O)O)n2)ccc(C(C)=O)c1O
InChIInChI=1S/C16H19N5O5S/c1-3-4-11-9(5-6-10(8(2)22)12(11)23)7-27-16-17-15(20-21-16)19-18-13(24)14(25)26/h5-6,23H,3-4,7H2,1-2H3,(H,18,24)(H,25,26)(H2,17,19,20,21)
InChIKeyUFTRCGCAXIYBSL-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.49
Rot. Bonds8

About 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid

2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid (PubChem CID 19800924) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid
PubChem CID19800924
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid
SMILESCCCc1c(CSc2n[nH]c(NNC(=O)C(=O)O)n2)ccc(C(C)=O)c1O
InChIInChI=1S/C16H19N5O5S/c1-3-4-11-9(5-6-10(8(2)22)12(11)23)7-27-16-17-15(20-21-16)19-18-13(24)14(25)26/h5-6,23H,3-4,7H2,1-2H3,(H,18,24)(H,25,26)(H2,17,19,20,21)
InChIKeyUFTRCGCAXIYBSL-UHFFFAOYSA-N
XLogP1.49
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid (CID 19800924) is 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid is CCCc1c(CSc2n[nH]c(NNC(=O)C(=O)O)n2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid?
The InChIKey is UFTRCGCAXIYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-3-4-11-9(5-6-10(8(2)22)12(11)23)7-27-16-17-15(20-21-16)19-18-13(24)14(25)26/h5-6,23H,3-4,7H2,1-2H3,(H,18,24)(H,25,26)(H2,17,19,20,21).
What are the key properties of 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid?
2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid has a molecular weight of 393.43 g/mol, XLogP of 1.49, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinyl]-2-oxoacetic acid is sourced from PubChem (CID 19800924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).