(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide

C13H15BrN4O — CID 94413580

IUPAC(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1cc(Br)ccc1-n1cncn1
InChIInChI=1S/C13H15BrN4O/c1-3-9(2)13(19)17-11-6-10(14)4-5-12(11)18-8-15-7-16-18/h4-9H,3H2,1-2H3,(H,17,19)/t9-/m0/s1
InChIKeyMFNWAHLDABHBPP-VIFPVBQESA-N
MW323.19 g/mol
LogP3.01
Rot. Bonds4

About (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide

(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide (PubChem CID 94413580) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide
PubChem CID94413580
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1cc(Br)ccc1-n1cncn1
InChIInChI=1S/C13H15BrN4O/c1-3-9(2)13(19)17-11-6-10(14)4-5-12(11)18-8-15-7-16-18/h4-9H,3H2,1-2H3,(H,17,19)/t9-/m0/s1
InChIKeyMFNWAHLDABHBPP-VIFPVBQESA-N
XLogP3.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 60608765
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 62855749
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide
CID 167776851
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 60608856
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
5-amino-2-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 104683976
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79011417
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide (CID 94413580) is (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide is CC[C@H](C)C(=O)Nc1cc(Br)ccc1-n1cncn1.
What is the InChIKey of (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide?
The InChIKey is MFNWAHLDABHBPP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-3-9(2)13(19)17-11-6-10(14)4-5-12(11)18-8-15-7-16-18/h4-9H,3H2,1-2H3,(H,17,19)/t9-/m0/s1.
What are the key properties of (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide?
(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide has a molecular weight of 323.19 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 94413580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).