(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

C20H20BrN5O2S — CID 2078607

IUPAC(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H20BrN5O2S/c1-13(18(27)23-19(22)28)29-20-25-24-17(15-7-9-16(21)10-8-15)26(20)12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H3,22,23,27,28)/t13-/m0/s1
InChIKeyNQOMDHMZIZBITM-ZDUSSCGKSA-N
MW474.38 g/mol
LogP3.63
Rot. Bonds7

About (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (PubChem CID 2078607) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
PubChem CID2078607
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC Name(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H20BrN5O2S/c1-13(18(27)23-19(22)28)29-20-25-24-17(15-7-9-16(21)10-8-15)26(20)12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H3,22,23,27,28)/t13-/m0/s1
InChIKeyNQOMDHMZIZBITM-ZDUSSCGKSA-N
XLogP3.63
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-carbamoyl-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2510094
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291
N-carbamoyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4875315
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508205
(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1432636
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7146312
N-[(4-fluorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419539
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2482787
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 3950840
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2459970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (CID 2078607) is (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is C[C@H](Sc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The InChIKey is NQOMDHMZIZBITM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-13(18(27)23-19(22)28)29-20-25-24-17(15-7-9-16(21)10-8-15)26(20)12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H3,22,23,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide has a molecular weight of 474.38 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 2078607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).