N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

C19H17FN6O3S — CID 55567910

IUPACN-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCC(=O)NNC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN6O3S/c1-12(27)22-15-3-2-4-16(9-15)26-11-21-25-19(26)30-10-17(28)23-24-18(29)13-5-7-14(20)8-6-13/h2-9,11H,10H2,1H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyKBHXLHCDQQEJLT-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.92
Rot. Bonds6

About N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 55567910) has the molecular formula C19H17FN6O3S and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID55567910
Molecular FormulaC19H17FN6O3S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC NameN-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCC(=O)NNC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN6O3S/c1-12(27)22-15-3-2-4-16(9-15)26-11-21-25-19(26)30-10-17(28)23-24-18(29)13-5-7-14(20)8-6-13/h2-9,11H,10H2,1H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyKBHXLHCDQQEJLT-UHFFFAOYSA-N
XLogP1.92
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
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-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 55567910) is N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SCC(=O)NNC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is KBHXLHCDQQEJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3S/c1-12(27)22-15-3-2-4-16(9-15)26-11-21-25-19(26)30-10-17(28)23-24-18(29)13-5-7-14(20)8-6-13/h2-9,11H,10H2,1H3,(H,22,27)(H,23,28)(H,24,29).
What are the key properties of N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 428.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 55567910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).