3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide

C12H14FN5O — CID 107458944

IUPAC3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide
SMILESCc1nc(C)n(Cc2cc(C(=O)NN)ccc2F)n1
InChIInChI=1S/C12H14FN5O/c1-7-15-8(2)18(17-7)6-10-5-9(12(19)16-14)3-4-11(10)13/h3-5H,6,14H2,1-2H3,(H,16,19)
InChIKeyQJSHVNQYEIWCDI-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.69
Rot. Bonds3

About 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide

3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide (PubChem CID 107458944) has the molecular formula C12H14FN5O and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide
PubChem CID107458944
Molecular FormulaC12H14FN5O
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC Name3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide
SMILESCc1nc(C)n(Cc2cc(C(=O)NN)ccc2F)n1
InChIInChI=1S/C12H14FN5O/c1-7-15-8(2)18(17-7)6-10-5-9(12(19)16-14)3-4-11(10)13/h3-5H,6,14H2,1-2H3,(H,16,19)
InChIKeyQJSHVNQYEIWCDI-UHFFFAOYSA-N
XLogP0.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458941
3-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107459005
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458852
3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458588
3-[[ethyl(methyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458406
4-fluoro-3-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzohydrazide
CID 107459017
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459124
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorophenyl]methyl]cyclopropanamine
CID 107456438
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-fluorobenzohydrazide
CID 107458745
3-[(2,4-dimethylpiperidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458460
4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]benzohydrazide
CID 107458428
3-[[butyl(ethyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458388

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide?
The IUPAC name of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide (CID 107458944) is 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide?
The canonical SMILES for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide is Cc1nc(C)n(Cc2cc(C(=O)NN)ccc2F)n1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide?
The InChIKey is QJSHVNQYEIWCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O/c1-7-15-8(2)18(17-7)6-10-5-9(12(19)16-14)3-4-11(10)13/h3-5H,6,14H2,1-2H3,(H,16,19).
What are the key properties of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide?
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide has a molecular weight of 263.28 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 107458944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).