N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide

C18H15ClFN5O2S — CID 4804329

IUPACN'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccccc2F)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H15ClFN5O2S/c1-25-16(11-6-2-4-8-13(11)19)22-24-18(25)28-10-15(26)21-23-17(27)12-7-3-5-9-14(12)20/h2-9H,10H2,1H3,(H,21,26)(H,23,27)
InChIKeyZEJWBZHVJZFANQ-UHFFFAOYSA-N
MW419.87 g/mol
LogP2.83
Rot. Bonds5

About N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide

N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide (PubChem CID 4804329) has the molecular formula C18H15ClFN5O2S and a molecular weight of 419.87 g/mol. Its IUPAC name is N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide
PubChem CID4804329
Molecular FormulaC18H15ClFN5O2S
Molecular Weight419.87 g/mol
Exact Mass419.06
IUPAC NameN'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccccc2F)nnc1-c1ccccc1Cl
InChIInChI=1S/C18H15ClFN5O2S/c1-25-16(11-6-2-4-8-13(11)19)22-24-18(25)28-10-15(26)21-23-17(27)12-7-3-5-9-14(12)20/h2-9H,10H2,1H3,(H,21,26)(H,23,27)
InChIKeyZEJWBZHVJZFANQ-UHFFFAOYSA-N
XLogP2.83
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide (CID 4804329) is N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide is Cn1c(SCC(=O)NNC(=O)c2ccccc2F)nnc1-c1ccccc1Cl.
What is the InChIKey of N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide?
The InChIKey is ZEJWBZHVJZFANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O2S/c1-25-16(11-6-2-4-8-13(11)19)22-24-18(25)28-10-15(26)21-23-17(27)12-7-3-5-9-14(12)20/h2-9H,10H2,1H3,(H,21,26)(H,23,27).
What are the key properties of N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide?
N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide has a molecular weight of 419.87 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 4804329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).