(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

C17H14BrFN4OS — CID 41187933

IUPAC(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H14BrFN4OS/c1-10(16(24)20-12-8-6-11(19)7-9-12)25-17-21-15(22-23-17)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,20,24)(H,21,22,23)/t10-/m1/s1
InChIKeyNUDZKIGZMNHTLJ-SNVBAGLBSA-N
MW421.30 g/mol
LogP4.49
Rot. Bonds5

About (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 41187933) has the molecular formula C17H14BrFN4OS and a molecular weight of 421.30 g/mol. Its IUPAC name is (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID41187933
Molecular FormulaC17H14BrFN4OS
Molecular Weight421.30 g/mol
Exact Mass420.01
IUPAC Name(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H14BrFN4OS/c1-10(16(24)20-12-8-6-11(19)7-9-12)25-17-21-15(22-23-17)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,20,24)(H,21,22,23)/t10-/m1/s1
InChIKeyNUDZKIGZMNHTLJ-SNVBAGLBSA-N
XLogP4.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 41187925
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45352647
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3125720
(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734483
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734482
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954188
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 7908438
N-phenyl-2-[(5-thiophen-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 71006382

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 41187933) is (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is C[C@@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is NUDZKIGZMNHTLJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14BrFN4OS/c1-10(16(24)20-12-8-6-11(19)7-9-12)25-17-21-15(22-23-17)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,20,24)(H,21,22,23)/t10-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 421.30 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 41187933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).