2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide

C11H12FN5O — CID 63110019

IUPAC2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnnc1CNC(=O)c1ccc(F)cc1N
InChIInChI=1S/C11H12FN5O/c1-17-6-15-16-10(17)5-14-11(18)8-3-2-7(12)4-9(8)13/h2-4,6H,5,13H2,1H3,(H,14,18)
InChIKeyPDBXGMJTADXONV-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.47
Rot. Bonds3

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

2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 63110019) has the molecular formula C11H12FN5O and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID63110019
Molecular FormulaC11H12FN5O
Molecular Weight249.25 g/mol
Exact Mass249.10
IUPAC Name2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnnc1CNC(=O)c1ccc(F)cc1N
InChIInChI=1S/C11H12FN5O/c1-17-6-15-16-10(17)5-14-11(18)8-3-2-7(12)4-9(8)13/h2-4,6H,5,13H2,1H3,(H,14,18)
InChIKeyPDBXGMJTADXONV-UHFFFAOYSA-N
XLogP0.47
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.47
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

2-amino-5-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 107074730
2-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79777537
3-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 105068860
4-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 81242971
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 103893192
2,6-dichloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 106993375
5-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 61138847
2-fluoro-6-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 104916778
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
2-amino-4-fluoro-N-prop-2-ynylbenzamide
CID 62074165
2-amino-6-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 61140554

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 63110019) is 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is Cn1cnnc1CNC(=O)c1ccc(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is PDBXGMJTADXONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O/c1-17-6-15-16-10(17)5-14-11(18)8-3-2-7(12)4-9(8)13/h2-4,6H,5,13H2,1H3,(H,14,18).
What are the key properties of 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 249.25 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 63110019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).