(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide

C11H12BrN5OS — CID 7743454

IUPAC(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
SMILESC[C@@H](Sc1nncn1N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrN5OS/c1-7(19-11-16-14-6-17(11)13)10(18)15-9-4-2-8(12)3-5-9/h2-7H,13H2,1H3,(H,15,18)/t7-/m1/s1
InChIKeyXGNGILCUQLQFAN-SSDOTTSWSA-N
MW342.22 g/mol
LogP1.87
Rot. Bonds4

About (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide

(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide (PubChem CID 7743454) has the molecular formula C11H12BrN5OS and a molecular weight of 342.22 g/mol. Its IUPAC name is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
PubChem CID7743454
Molecular FormulaC11H12BrN5OS
Molecular Weight342.22 g/mol
Exact Mass340.99
IUPAC Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
SMILESC[C@@H](Sc1nncn1N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrN5OS/c1-7(19-11-16-14-6-17(11)13)10(18)15-9-4-2-8(12)3-5-9/h2-7H,13H2,1H3,(H,15,18)/t7-/m1/s1
InChIKeyXGNGILCUQLQFAN-SSDOTTSWSA-N
XLogP1.87
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
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2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
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(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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4-[[(2R)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
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2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 55426430
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 45134923
N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46526064
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
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(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide?
The IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide (CID 7743454) is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide is C[C@@H](Sc1nncn1N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide?
The InChIKey is XGNGILCUQLQFAN-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12BrN5OS/c1-7(19-11-16-14-6-17(11)13)10(18)15-9-4-2-8(12)3-5-9/h2-7H,13H2,1H3,(H,15,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide?
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide has a molecular weight of 342.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 7743454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).