(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide

C12H14BrN5O — CID 119315527

IUPAC(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C12H14BrN5O/c1-7(14)12(19)15-6-10-16-11(18-17-10)8-2-4-9(13)5-3-8/h2-5,7H,6,14H2,1H3,(H,15,19)(H,16,17,18)/t7-/m0/s1
InChIKeyFIMUUXHTBBPZLX-ZETCQYMHSA-N
MW324.18 g/mol
LogP1.20
Rot. Bonds4

About (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide

(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide (PubChem CID 119315527) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
PubChem CID119315527
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C12H14BrN5O/c1-7(14)12(19)15-6-10-16-11(18-17-10)8-2-4-9(13)5-3-8/h2-5,7H,6,14H2,1H3,(H,15,19)(H,16,17,18)/t7-/m0/s1
InChIKeyFIMUUXHTBBPZLX-ZETCQYMHSA-N
XLogP1.20
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide (CID 119315527) is (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide is C[C@H](N)C(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide?
The InChIKey is FIMUUXHTBBPZLX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-7(14)12(19)15-6-10-16-11(18-17-10)8-2-4-9(13)5-3-8/h2-5,7H,6,14H2,1H3,(H,15,19)(H,16,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide?
(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide has a molecular weight of 324.18 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide is sourced from PubChem (CID 119315527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).