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

C18H16FN5O2S — CID 7257659

IUPAC2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1ccccc1-n1cnnc1SCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H16FN5O2S/c1-12-6-2-5-9-15(12)24-11-20-23-18(24)27-10-16(25)21-22-17(26)13-7-3-4-8-14(13)19/h2-9,11H,10H2,1H3,(H,21,25)(H,22,26)
InChIKeyAOQVKLWZGCERMP-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.27
Rot. Bonds5

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

2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 7257659) has the molecular formula C18H16FN5O2S and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID7257659
Molecular FormulaC18H16FN5O2S
Molecular Weight385.42 g/mol
Exact Mass385.10
IUPAC Name2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1ccccc1-n1cnnc1SCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H16FN5O2S/c1-12-6-2-5-9-15(12)24-11-20-23-18(24)27-10-16(25)21-22-17(26)13-7-3-4-8-14(13)19/h2-9,11H,10H2,1H3,(H,21,25)(H,22,26)
InChIKeyAOQVKLWZGCERMP-UHFFFAOYSA-N
XLogP2.27
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
CID 41424822
N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide
CID 7532167
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
N'-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2-fluorobenzohydrazide
CID 24577697
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166
N-(2-cyanoethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257613
N-(3,3-diphenylpropyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424625
N-(2,5-dimethylpyrazol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41164412
N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112778108
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257654
N-[(1R,2R)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257652

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 7257659) is 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is Cc1ccccc1-n1cnnc1SCC(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is AOQVKLWZGCERMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S/c1-12-6-2-5-9-15(12)24-11-20-23-18(24)27-10-16(25)21-22-17(26)13-7-3-4-8-14(13)19/h2-9,11H,10H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 385.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 7257659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).