3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C12H14BrN5O3 — CID 122094838

IUPAC3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1nc2cc(Br)ccn2n1)C(=O)O
InChIInChI=1S/C12H14BrN5O3/c1-7(10(19)20)6-17(2)12(21)15-11-14-9-5-8(13)3-4-18(9)16-11/h3-5,7H,6H2,1-2H3,(H,19,20)(H,15,16,21)
InChIKeyPKENNFGOOXATKZ-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.68
Rot. Bonds4

About 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122094838) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122094838
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1nc2cc(Br)ccn2n1)C(=O)O
InChIInChI=1S/C12H14BrN5O3/c1-7(10(19)20)6-17(2)12(21)15-11-14-9-5-8(13)3-4-18(9)16-11/h3-5,7H,6H2,1-2H3,(H,19,20)(H,15,16,21)
InChIKeyPKENNFGOOXATKZ-UHFFFAOYSA-N
XLogP1.68
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-methylpropanoic acid
CID 116990016
3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091610
3-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]propanoic acid
CID 122093783
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)carbamoyl]amino]propanoic acid
CID 55007522
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091236
3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114388555
3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090426
3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075415

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122094838) is 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1nc2cc(Br)ccn2n1)C(=O)O.
What is the InChIKey of 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PKENNFGOOXATKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c1-7(10(19)20)6-17(2)12(21)15-11-14-9-5-8(13)3-4-18(9)16-11/h3-5,7H,6H2,1-2H3,(H,19,20)(H,15,16,21).
What are the key properties of 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 356.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122094838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).