3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide

C11H11BrN4OS — CID 113385200

IUPAC3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
SMILESO=C(CCBr)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C11H11BrN4OS/c12-6-5-10(17)15-8-1-3-9(4-2-8)18-11-13-7-14-16-11/h1-4,7H,5-6H2,(H,15,17)(H,13,14,16)
InChIKeyWAJBNEZHZVLVGM-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.68
Rot. Bonds5

About 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide

3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide (PubChem CID 113385200) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
PubChem CID113385200
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
SMILESO=C(CCBr)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C11H11BrN4OS/c12-6-5-10(17)15-8-1-3-9(4-2-8)18-11-13-7-14-16-11/h1-4,7H,5-6H2,(H,15,17)(H,13,14,16)
InChIKeyWAJBNEZHZVLVGM-UHFFFAOYSA-N
XLogP2.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminocyclobutyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]acetamide
CID 79843560
2-amino-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
CID 43712450
2-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 115588518
2-(ethylamino)-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide
CID 62831973
(2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
CID 103928924
N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]thiophene-2-carboxamide
CID 60779860
5-amino-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]pentanamide
CID 104684120
(2S)-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]piperidine-2-carboxamide
CID 104913128
N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 5299638
(3R)-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]piperidine-3-carboxamide
CID 81118211
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 102868809

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide (CID 113385200) is 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide is O=C(CCBr)Nc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide?
The InChIKey is WAJBNEZHZVLVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c12-6-5-10(17)15-8-1-3-9(4-2-8)18-11-13-7-14-16-11/h1-4,7H,5-6H2,(H,15,17)(H,13,14,16).
What are the key properties of 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide?
3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide has a molecular weight of 327.21 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 113385200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).