3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide

C12H12FN5O — CID 114386611

IUPAC3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide
SMILESCc1nnc(NC(=O)c2ccc(F)c(N)c2)nc1C
InChIInChI=1S/C12H12FN5O/c1-6-7(2)17-18-12(15-6)16-11(19)8-3-4-9(13)10(14)5-8/h3-5H,14H2,1-2H3,(H,15,16,18,19)
InChIKeyBMQLZDCQADINSN-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.46
Rot. Bonds2

About 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide

3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide (PubChem CID 114386611) has the molecular formula C12H12FN5O and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide
PubChem CID114386611
Molecular FormulaC12H12FN5O
Molecular Weight261.26 g/mol
Exact Mass261.10
IUPAC Name3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide
SMILESCc1nnc(NC(=O)c2ccc(F)c(N)c2)nc1C
InChIInChI=1S/C12H12FN5O/c1-6-7(2)17-18-12(15-6)16-11(19)8-3-4-9(13)10(14)5-8/h3-5H,14H2,1-2H3,(H,15,16,18,19)
InChIKeyBMQLZDCQADINSN-UHFFFAOYSA-N
XLogP1.46
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.46
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

N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-methylbenzamide
CID 27046784
4-carbamothioyl-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
CID 114387992
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-hydroxybenzamide
CID 114388178
3-amino-4-fluoro-N-(1,2,4-triazin-3-yl)benzamide
CID 114386756
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 114387472
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(ethylamino)-3-methylbenzamide
CID 114389344
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,3-difluorobenzamide
CID 114387271
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712841
3-amino-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 62814302
3-amino-N-(4-chlorophenyl)-4-fluorobenzamide
CID 39364346
3-bromo-5-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
CID 114020153
3-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzamide
CID 61471873

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide?
The IUPAC name of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide (CID 114386611) is 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide.
What is the SMILES notation for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide?
The canonical SMILES for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide is Cc1nnc(NC(=O)c2ccc(F)c(N)c2)nc1C.
What is the InChIKey of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide?
The InChIKey is BMQLZDCQADINSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O/c1-6-7(2)17-18-12(15-6)16-11(19)8-3-4-9(13)10(14)5-8/h3-5H,14H2,1-2H3,(H,15,16,18,19).
What are the key properties of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide?
3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide has a molecular weight of 261.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzamide is sourced from PubChem (CID 114386611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).