2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide

C14H16ClF2N5O2 — CID 145075298

IUPAC2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide
SMILESCC(F)(F)CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NN)c1=O
InChIInChI=1S/C14H16ClF2N5O2/c1-14(16,17)6-7-21-12(9-2-4-10(15)5-3-9)20-22(13(21)24)8-11(23)19-18/h2-5H,6-8,18H2,1H3,(H,19,23)
InChIKeyPRBSEUCPPSXPGU-UHFFFAOYSA-N
MW359.76 g/mol
LogP1.40
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide

2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide (PubChem CID 145075298) has the molecular formula C14H16ClF2N5O2 and a molecular weight of 359.76 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide
PubChem CID145075298
Molecular FormulaC14H16ClF2N5O2
Molecular Weight359.76 g/mol
Exact Mass359.10
IUPAC Name2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide
SMILESCC(F)(F)CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NN)c1=O
InChIInChI=1S/C14H16ClF2N5O2/c1-14(16,17)6-7-21-12(9-2-4-10(15)5-3-9)20-22(13(21)24)8-11(23)19-18/h2-5H,6-8,18H2,1H3,(H,19,23)
InChIKeyPRBSEUCPPSXPGU-UHFFFAOYSA-N
XLogP1.40
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide (CID 145075298) is 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide is CC(F)(F)CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NN)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide?
The InChIKey is PRBSEUCPPSXPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N5O2/c1-14(16,17)6-7-21-12(9-2-4-10(15)5-3-9)20-22(13(21)24)8-11(23)19-18/h2-5H,6-8,18H2,1H3,(H,19,23).
What are the key properties of 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide?
2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide has a molecular weight of 359.76 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide is sourced from PubChem (CID 145075298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).