2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide

C18H17FN6O3S — CID 9329271

IUPAC2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H17FN6O3S/c1-11-7-8-15(28-2)14(9-11)25-18(22-23-24-25)29-10-16(26)20-21-17(27)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyPUKYPRPNWFGDLC-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.67
Rot. Bonds6

About 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide

2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide (PubChem CID 9329271) has the molecular formula C18H17FN6O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
PubChem CID9329271
Molecular FormulaC18H17FN6O3S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Name2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H17FN6O3S/c1-11-7-8-15(28-2)14(9-11)25-18(22-23-24-25)29-10-16(26)20-21-17(27)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyPUKYPRPNWFGDLC-UHFFFAOYSA-N
XLogP1.67
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide?
The IUPAC name of 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide (CID 9329271) is 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide?
The canonical SMILES for 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide is COc1ccc(C)cc1-n1nnnc1SCC(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide?
The InChIKey is PUKYPRPNWFGDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3S/c1-11-7-8-15(28-2)14(9-11)25-18(22-23-24-25)29-10-16(26)20-21-17(27)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3,(H,20,26)(H,21,27).
What are the key properties of 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide?
2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide has a molecular weight of 416.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 9329271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).