4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

C14H16FN5O2S — CID 40969712

IUPAC4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCC(C)n1cnnc1SCC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FN5O2S/c1-9(2)20-8-16-19-14(20)23-7-12(21)17-18-13(22)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyLDGYUAUNQJSVQC-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.55
Rot. Bonds5

About 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 40969712) has the molecular formula C14H16FN5O2S and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID40969712
Molecular FormulaC14H16FN5O2S
Molecular Weight337.38 g/mol
Exact Mass337.10
IUPAC Name4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCC(C)n1cnnc1SCC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H16FN5O2S/c1-9(2)20-8-16-19-14(20)23-7-12(21)17-18-13(22)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyLDGYUAUNQJSVQC-UHFFFAOYSA-N
XLogP1.55
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide with MolForge

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Related Compounds

N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458
1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883336
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55745995
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46672571
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 84602700
N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352435
N-[(2S)-2-hydroxypropyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 83029926
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515155
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675728
N-(4-iodophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819087
N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7352452

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 40969712) is 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is CC(C)n1cnnc1SCC(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is LDGYUAUNQJSVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2S/c1-9(2)20-8-16-19-14(20)23-7-12(21)17-18-13(22)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 337.38 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 40969712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).