(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H18BrN5OS — CID 25380446

IUPAC(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H18BrN5OS/c1-15(21(29)25-18-9-7-17(23)8-10-18)30-22-27-26-20(16-11-13-24-14-12-16)28(22)19-5-3-2-4-6-19/h2-15H,1H3,(H,25,29)/t15-/m0/s1
InChIKeyDUVJXICOKCCRBX-HNNXBMFYSA-N
MW480.39 g/mol
LogP5.21
Rot. Bonds6

About (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 25380446) has the molecular formula C22H18BrN5OS and a molecular weight of 480.39 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID25380446
Molecular FormulaC22H18BrN5OS
Molecular Weight480.39 g/mol
Exact Mass479.04
IUPAC Name(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H18BrN5OS/c1-15(21(29)25-18-9-7-17(23)8-10-18)30-22-27-26-20(16-11-13-24-14-12-16)28(22)19-5-3-2-4-6-19/h2-15H,1H3,(H,25,29)/t15-/m0/s1
InChIKeyDUVJXICOKCCRBX-HNNXBMFYSA-N
XLogP5.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25393999
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 40621837
N-(4-acetylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112780097
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40951360
(2R)-N-(4-acetylphenyl)-2-[[5-(4-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136911514
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16514033
N-(3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55317528
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112780189
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418258

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 25380446) is (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccccc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is DUVJXICOKCCRBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18BrN5OS/c1-15(21(29)25-18-9-7-17(23)8-10-18)30-22-27-26-20(16-11-13-24-14-12-16)28(22)19-5-3-2-4-6-19/h2-15H,1H3,(H,25,29)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 480.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 25380446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).