4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

C17H15FN6O2S — CID 3977088

IUPAC4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C17H15FN6O2S/c1-24-15(11-6-8-19-9-7-11)21-23-17(24)27-10-14(25)20-22-16(26)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3,(H,20,25)(H,22,26)
InChIKeyMSDHHJJGIYXLEO-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.57
Rot. Bonds5

About 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 3977088) has the molecular formula C17H15FN6O2S and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID3977088
Molecular FormulaC17H15FN6O2S
Molecular Weight386.41 g/mol
Exact Mass386.10
IUPAC Name4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C17H15FN6O2S/c1-24-15(11-6-8-19-9-7-11)21-23-17(24)27-10-14(25)20-22-16(26)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3,(H,20,25)(H,22,26)
InChIKeyMSDHHJJGIYXLEO-UHFFFAOYSA-N
XLogP1.57
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 3977088) is 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is Cn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is MSDHHJJGIYXLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2S/c1-24-15(11-6-8-19-9-7-11)21-23-17(24)27-10-14(25)20-22-16(26)12-2-4-13(18)5-3-12/h2-9H,10H2,1H3,(H,20,25)(H,22,26).
What are the key properties of 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 386.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3977088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).