2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide

C12H12FN5O3S — CID 5156625

IUPAC2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide
SMILESO=C(COc1ccc(F)cc1)NNC(=O)CSc1ncn[nH]1
InChIInChI=1S/C12H12FN5O3S/c13-8-1-3-9(4-2-8)21-5-10(19)16-17-11(20)6-22-12-14-7-15-18-12/h1-4,7H,5-6H2,(H,16,19)(H,17,20)(H,14,15,18)
InChIKeyNLKJJDVEWVVNHF-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.26
Rot. Bonds6

About 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide

2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide (PubChem CID 5156625) has the molecular formula C12H12FN5O3S and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide
PubChem CID5156625
Molecular FormulaC12H12FN5O3S
Molecular Weight325.33 g/mol
Exact Mass325.06
IUPAC Name2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide
SMILESO=C(COc1ccc(F)cc1)NNC(=O)CSc1ncn[nH]1
InChIInChI=1S/C12H12FN5O3S/c13-8-1-3-9(4-2-8)21-5-10(19)16-17-11(20)6-22-12-14-7-15-18-12/h1-4,7H,5-6H2,(H,16,19)(H,17,20)(H,14,15,18)
InChIKeyNLKJJDVEWVVNHF-UHFFFAOYSA-N
XLogP0.26
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
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 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide?
The IUPAC name of 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide (CID 5156625) is 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide?
The canonical SMILES for 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide is O=C(COc1ccc(F)cc1)NNC(=O)CSc1ncn[nH]1.
What is the InChIKey of 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide?
The InChIKey is NLKJJDVEWVVNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3S/c13-8-1-3-9(4-2-8)21-5-10(19)16-17-11(20)6-22-12-14-7-15-18-12/h1-4,7H,5-6H2,(H,16,19)(H,17,20)(H,14,15,18).
What are the key properties of 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide?
2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide has a molecular weight of 325.33 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide is sourced from PubChem (CID 5156625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).