2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

C12H14FN5O — CID 64518342

IUPAC2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cccc(F)c2N)n[nH]1
InChIInChI=1S/C12H14FN5O/c1-7-15-10(17-16-7)6-18(2)12(19)8-4-3-5-9(13)11(8)14/h3-5H,6,14H2,1-2H3,(H,15,16,17)
InChIKeyGSAUMIMXULJJPF-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.11
Rot. Bonds3

About 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 64518342) has the molecular formula C12H14FN5O and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID64518342
Molecular FormulaC12H14FN5O
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC Name2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cccc(F)c2N)n[nH]1
InChIInChI=1S/C12H14FN5O/c1-7-15-10(17-16-7)6-18(2)12(19)8-4-3-5-9(13)11(8)14/h3-5H,6,14H2,1-2H3,(H,15,16,17)
InChIKeyGSAUMIMXULJJPF-UHFFFAOYSA-N
XLogP1.11
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-methyl-2-(methylamino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64519493
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
2-amino-3-fluoro-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 62661751
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64510640
2-amino-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 62662222
N-methyl-2-[2-(methylamino)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 104547974
2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64512958
3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107872823
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-3-carboxamide
CID 64512779

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 64518342) is 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nc(CN(C)C(=O)c2cccc(F)c2N)n[nH]1.
What is the InChIKey of 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is GSAUMIMXULJJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O/c1-7-15-10(17-16-7)6-18(2)12(19)8-4-3-5-9(13)11(8)14/h3-5H,6,14H2,1-2H3,(H,15,16,17).
What are the key properties of 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 263.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 64518342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).