(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide

C6H10BrN5O — CID 130586346

IUPAC(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
SMILESCn1nnc(Br)c1[C@@H](N)CC(N)=O
InChIInChI=1S/C6H10BrN5O/c1-12-5(6(7)10-11-12)3(8)2-4(9)13/h3H,2,8H2,1H3,(H2,9,13)/t3-/m0/s1
InChIKeyQTTKMLHFBANMTO-VKHMYHEASA-N
MW248.08 g/mol
LogP-0.55
Rot. Bonds3

About (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide

(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide (PubChem CID 130586346) has the molecular formula C6H10BrN5O and a molecular weight of 248.08 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
PubChem CID130586346
Molecular FormulaC6H10BrN5O
Molecular Weight248.08 g/mol
Exact Mass247.01
IUPAC Name(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
SMILESCn1nnc(Br)c1[C@@H](N)CC(N)=O
InChIInChI=1S/C6H10BrN5O/c1-12-5(6(7)10-11-12)3(8)2-4(9)13/h3H,2,8H2,1H3,(H2,9,13)/t3-/m0/s1
InChIKeyQTTKMLHFBANMTO-VKHMYHEASA-N
XLogP-0.55
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid
CID 84803687
4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one
CID 106463463
1-(5-bromo-3-methyltriazol-4-yl)pentan-1-amine
CID 106462704
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
CID 106462551
(3R)-3-amino-3-(4-bromo-1-methylpyrazol-5-yl)propanamide
CID 130586349
3-amino-3-(4-bromo-1-methylpyrazol-5-yl)propanamide
CID 130586350
1-(5-bromo-3-methyltriazol-4-yl)decan-1-amine
CID 106465292
2-(azetidin-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)ethanamine
CID 127002795
methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate
CID 106463370
1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine
CID 106464672
1-(5-bromo-3-methyltriazol-4-yl)-2-cyclohexylethanamine
CID 106464757
(3S)-3-amino-3-(1,4-dimethylpyrazol-5-yl)propanamide
CID 131209567

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide?
The IUPAC name of (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide (CID 130586346) is (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide is Cn1nnc(Br)c1[C@@H](N)CC(N)=O.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide?
The InChIKey is QTTKMLHFBANMTO-VKHMYHEASA-N. The full InChI is InChI=1S/C6H10BrN5O/c1-12-5(6(7)10-11-12)3(8)2-4(9)13/h3H,2,8H2,1H3,(H2,9,13)/t3-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide?
(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide has a molecular weight of 248.08 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide is sourced from PubChem (CID 130586346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).