2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide

C16H18FN5O2S — CID 7876990

IUPAC2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide
SMILESO=C(CSc1nnc2n1CCCCC2)NNC(=O)c1ccccc1F
InChIInChI=1S/C16H18FN5O2S/c17-12-7-4-3-6-11(12)15(24)20-19-14(23)10-25-16-21-18-13-8-2-1-5-9-22(13)16/h3-4,6-7H,1-2,5,8-10H2,(H,19,23)(H,20,24)
InChIKeyQHEKGRDEXBUILP-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.70
Rot. Bonds4

About 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide

2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide (PubChem CID 7876990) has the molecular formula C16H18FN5O2S and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide
PubChem CID7876990
Molecular FormulaC16H18FN5O2S
Molecular Weight363.42 g/mol
Exact Mass363.12
IUPAC Name2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide
SMILESO=C(CSc1nnc2n1CCCCC2)NNC(=O)c1ccccc1F
InChIInChI=1S/C16H18FN5O2S/c17-12-7-4-3-6-11(12)15(24)20-19-14(23)10-25-16-21-18-13-8-2-1-5-9-22(13)16/h3-4,6-7H,1-2,5,8-10H2,(H,19,23)(H,20,24)
InChIKeyQHEKGRDEXBUILP-UHFFFAOYSA-N
XLogP1.70
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.70
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-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzoic acid
CID 43415521
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876686
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877553
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876605
N-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
CID 7877563
2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
CID 9344123
N-(5-chloro-2-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877380
2-fluoro-N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 7257659
N-phenyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]piperazine-1-carboxamide
CID 24523874
N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 9437334

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide?
The IUPAC name of 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide (CID 7876990) is 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide?
The canonical SMILES for 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide is O=C(CSc1nnc2n1CCCCC2)NNC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide?
The InChIKey is QHEKGRDEXBUILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2S/c17-12-7-4-3-6-11(12)15(24)20-19-14(23)10-25-16-21-18-13-8-2-1-5-9-22(13)16/h3-4,6-7H,1-2,5,8-10H2,(H,19,23)(H,20,24).
What are the key properties of 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide?
2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide has a molecular weight of 363.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]benzohydrazide is sourced from PubChem (CID 7876990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).