3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide

C12H14FN5O — CID 103813824

IUPAC3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
SMILESCCn1cnnc1CNC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H14FN5O/c1-2-18-7-16-17-11(18)6-15-12(19)8-3-4-9(13)10(14)5-8/h3-5,7H,2,6,14H2,1H3,(H,15,19)
InChIKeyZFTZVTVDVDZMGW-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.95
Rot. Bonds4

About 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide

3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide (PubChem CID 103813824) has the molecular formula C12H14FN5O and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
PubChem CID103813824
Molecular FormulaC12H14FN5O
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC Name3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
SMILESCCn1cnnc1CNC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H14FN5O/c1-2-18-7-16-17-11(18)6-15-12(19)8-3-4-9(13)10(14)5-8/h3-5,7H,2,6,14H2,1H3,(H,15,19)
InChIKeyZFTZVTVDVDZMGW-UHFFFAOYSA-N
XLogP0.95
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methoxybenzamide
CID 106301571
3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301599
3-amino-5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301578
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide
CID 106301555
3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
CID 106303533
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
4-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60539338
3-amino-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 43436899

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide?
The IUPAC name of 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide (CID 103813824) is 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide is CCn1cnnc1CNC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide?
The InChIKey is ZFTZVTVDVDZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O/c1-2-18-7-16-17-11(18)6-15-12(19)8-3-4-9(13)10(14)5-8/h3-5,7H,2,6,14H2,1H3,(H,15,19).
What are the key properties of 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide?
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide has a molecular weight of 263.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 103813824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).