3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide

C14H16FN5O — CID 54591005

IUPAC3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide
SMILESCC(C)(C)Nc1ncc(-c2cc(C(N)=O)ccc2F)nn1
InChIInChI=1S/C14H16FN5O/c1-14(2,3)18-13-17-7-11(19-20-13)9-6-8(12(16)21)4-5-10(9)15/h4-7H,1-3H3,(H2,16,21)(H,17,18,20)
InChIKeyGAEXQNIOOJEWGV-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.99
Rot. Bonds3

About 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide

3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide (PubChem CID 54591005) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide
PubChem CID54591005
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide
SMILESCC(C)(C)Nc1ncc(-c2cc(C(N)=O)ccc2F)nn1
InChIInChI=1S/C14H16FN5O/c1-14(2,3)18-13-17-7-11(19-20-13)9-6-8(12(16)21)4-5-10(9)15/h4-7H,1-3H3,(H2,16,21)(H,17,18,20)
InChIKeyGAEXQNIOOJEWGV-UHFFFAOYSA-N
XLogP1.99
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid
CID 118467349
3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide
CID 136510325
4-fluoro-3-[6-[2-(6-oxo-2,5-dihydro-1H-pyridin-2-yl)propan-2-ylamino]pyridazin-3-yl]benzamide
CID 118498063
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
4-fluoro-3-(4-fluorophenyl)benzamide
CID 46312266
6-[4-(tert-butylamino)-2-fluorophenoxy]pyridine-3-carboxamide
CID 174431002
3-bromo-6-(5-bromo-2-fluorophenyl)-1,2,4-triazine;6-(5-bromo-2-fluorophenyl)-N-[2-(3-fluoro-2-pyridinyl)propan-2-yl]-1,2,4-triazin-3-amine;2-(3-fluoro-2-pyridinyl)propan-2-amine
CID 160717337
4-fluoro-3-[2-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]benzamide
CID 71268097
4-fluoro-3-(pyrimidin-5-ylmethylamino)benzamide
CID 62760275
4-[(1-amino-2-methylpropan-2-yl)amino]-3-fluorobenzamide
CID 63194773
4-fluoro-3-(hydroxymethyl)benzamide
CID 43558815
2-(tert-butylamino)-N-(4-chlorophenyl)pyrimidine-5-carboxamide
CID 109262998

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide?
The IUPAC name of 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide (CID 54591005) is 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide is CC(C)(C)Nc1ncc(-c2cc(C(N)=O)ccc2F)nn1.
What is the InChIKey of 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide?
The InChIKey is GAEXQNIOOJEWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-14(2,3)18-13-17-7-11(19-20-13)9-6-8(12(16)21)4-5-10(9)15/h4-7H,1-3H3,(H2,16,21)(H,17,18,20).
What are the key properties of 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide?
3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide has a molecular weight of 289.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide is sourced from PubChem (CID 54591005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).