N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide

C18H17FN6O2S — CID 7532167

IUPACN'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H17FN6O2S/c1-11-6-5-7-12(2)16(11)25-18(22-23-24-25)28-10-15(26)20-21-17(27)13-8-3-4-9-14(13)19/h3-9H,10H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyHBMONDBHTHZOPQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.97
Rot. Bonds5

About N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide

N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide (PubChem CID 7532167) has the molecular formula C18H17FN6O2S and a molecular weight of 400.44 g/mol. Its IUPAC name is N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide
PubChem CID7532167
Molecular FormulaC18H17FN6O2S
Molecular Weight400.44 g/mol
Exact Mass400.11
IUPAC NameN'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H17FN6O2S/c1-11-6-5-7-12(2)16(11)25-18(22-23-24-25)28-10-15(26)20-21-17(27)13-8-3-4-9-14(13)19/h3-9H,10H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyHBMONDBHTHZOPQ-UHFFFAOYSA-N
XLogP1.97
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
CID 7660845
2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 7257659
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
1-(2,5-difluorophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17424140
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7660850
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 26650117
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7533110
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
CID 7532915
N-(4-acetylphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7660835
N-(cyclopropylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916842
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916888

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide (CID 7532167) is N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide is Cc1cccc(C)c1-n1nnnc1SCC(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide?
The InChIKey is HBMONDBHTHZOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O2S/c1-11-6-5-7-12(2)16(11)25-18(22-23-24-25)28-10-15(26)20-21-17(27)13-8-3-4-9-14(13)19/h3-9H,10H2,1-2H3,(H,20,26)(H,21,27).
What are the key properties of N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide?
N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide has a molecular weight of 400.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 7532167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).