N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

C16H14FN5O3S — CID 4790911

IUPACN'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccccc1F
InChIInChI=1S/C16H14FN5O3S/c1-22-14(10-5-2-3-6-11(10)17)19-21-16(22)26-9-13(23)18-20-15(24)12-7-4-8-25-12/h2-8H,9H2,1H3,(H,18,23)(H,20,24)
InChIKeyFLLTWWSXEVHUEE-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.77
Rot. Bonds5

About N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (PubChem CID 4790911) has the molecular formula C16H14FN5O3S and a molecular weight of 375.39 g/mol. Its IUPAC name is N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
PubChem CID4790911
Molecular FormulaC16H14FN5O3S
Molecular Weight375.39 g/mol
Exact Mass375.08
IUPAC NameN'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccccc1F
InChIInChI=1S/C16H14FN5O3S/c1-22-14(10-5-2-3-6-11(10)17)19-21-16(22)26-9-13(23)18-20-15(24)12-7-4-8-25-12/h2-8H,9H2,1H3,(H,18,23)(H,20,24)
InChIKeyFLLTWWSXEVHUEE-UHFFFAOYSA-N
XLogP1.77
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.77
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 N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (CID 4790911) is N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is Cn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccccc1F.
What is the InChIKey of N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The InChIKey is FLLTWWSXEVHUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3S/c1-22-14(10-5-2-3-6-11(10)17)19-21-16(22)26-9-13(23)18-20-15(24)12-7-4-8-25-12/h2-8H,9H2,1H3,(H,18,23)(H,20,24).
What are the key properties of N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide has a molecular weight of 375.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 4790911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).