N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid

C13H13FN6O3S — CID 163340836

IUPACN-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid
SMILESCc1nc(SCC(=O)Nc2n[nH]c3c(F)cccc23)n[nH]1.O=CO
InChIInChI=1S/C12H11FN6OS.CH2O2/c1-6-14-12(19-16-6)21-5-9(20)15-11-7-3-2-4-8(13)10(7)17-18-11;2-1-3/h2-4H,5H2,1H3,(H,14,16,19)(H2,15,17,18,20);1H,(H,2,3)
InChIKeyQPYOJCDXKQXFHI-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.56
Rot. Bonds4

About N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid

N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid (PubChem CID 163340836) has the molecular formula C13H13FN6O3S and a molecular weight of 352.35 g/mol. Its IUPAC name is N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid.

Molecular Properties

Compound NameN-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid
PubChem CID163340836
Molecular FormulaC13H13FN6O3S
Molecular Weight352.35 g/mol
Exact Mass352.08
IUPAC NameN-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid
SMILESCc1nc(SCC(=O)Nc2n[nH]c3c(F)cccc23)n[nH]1.O=CO
InChIInChI=1S/C12H11FN6OS.CH2O2/c1-6-14-12(19-16-6)21-5-9(20)15-11-7-3-2-4-8(13)10(7)17-18-11;2-1-3/h2-4H,5H2,1H3,(H,14,16,19)(H2,15,17,18,20);1H,(H,2,3)
InChIKeyQPYOJCDXKQXFHI-UHFFFAOYSA-N
XLogP1.56
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
N-(2,3-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 966905
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034
N-(2-iodophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8707821
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
N-ethyl-3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42115923
N-(3-methylphenyl)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 18140096
N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21382912
N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 61346085

Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid?
The IUPAC name of N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid (CID 163340836) is N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid.
What is the SMILES notation for N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid?
The canonical SMILES for N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid is Cc1nc(SCC(=O)Nc2n[nH]c3c(F)cccc23)n[nH]1.O=CO.
What is the InChIKey of N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid?
The InChIKey is QPYOJCDXKQXFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6OS.CH2O2/c1-6-14-12(19-16-6)21-5-9(20)15-11-7-3-2-4-8(13)10(7)17-18-11;2-1-3/h2-4H,5H2,1H3,(H,14,16,19)(H2,15,17,18,20);1H,(H,2,3).
What are the key properties of N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid?
N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid has a molecular weight of 352.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-1H-indazol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide;formic acid is sourced from PubChem (CID 163340836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).