3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide

C10H8FN5O — CID 114386756

IUPAC3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide
SMILESNc1cc(C(=O)Nc2nccnn2)ccc1F
InChIInChI=1S/C10H8FN5O/c11-7-2-1-6(5-8(7)12)9(17)15-10-13-3-4-14-16-10/h1-5H,12H2,(H,13,15,16,17)
InChIKeyNJWOSYIKSRTTKC-UHFFFAOYSA-N
MW233.21 g/mol
LogP0.85
Rot. Bonds2

About 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide

3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide (PubChem CID 114386756) has the molecular formula C10H8FN5O and a molecular weight of 233.21 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide
PubChem CID114386756
Molecular FormulaC10H8FN5O
Molecular Weight233.21 g/mol
Exact Mass233.07
IUPAC Name3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide
SMILESNc1cc(C(=O)Nc2nccnn2)ccc1F
InChIInChI=1S/C10H8FN5O/c11-7-2-1-6(5-8(7)12)9(17)15-10-13-3-4-14-16-10/h1-5H,12H2,(H,13,15,16,17)
InChIKeyNJWOSYIKSRTTKC-UHFFFAOYSA-N
XLogP0.85
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.85
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-fluoro-N-(1,2,4-triazin-3-yl)-3-(trifluoromethyl)benzamide
CID 114387361
3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide
CID 114386749
4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
CID 114389514
3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide
CID 114386611
3-amino-4-methyl-N-pyrimidin-2-ylbenzamide
CID 24691828
4-(methylamino)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389539
4-(ethylamino)-3,5-difluoro-N-(1,2,4-triazin-3-yl)benzamide
CID 114389554
3-amino-N-(4-chlorophenyl)-4-fluorobenzamide
CID 39364346
3-amino-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 62814302
3-amino-4-fluorobenzohydrazide;hydrochloride
CID 131133629
3-amino-4-fluoro-N-(2,4,6-trichlorophenyl)benzamide
CID 43436994
3-amino-4-fluoro-N-(2-hydroxyphenyl)benzamide
CID 110488257

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide (CID 114386756) is 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide is Nc1cc(C(=O)Nc2nccnn2)ccc1F.
What is the InChIKey of 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide?
The InChIKey is NJWOSYIKSRTTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5O/c11-7-2-1-6(5-8(7)12)9(17)15-10-13-3-4-14-16-10/h1-5H,12H2,(H,13,15,16,17).
What are the key properties of 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide?
3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide has a molecular weight of 233.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114386756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).