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

C18H17BrN4OS — CID 41187925

IUPAC(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)Sc2n[nH]c(-c3ccccc3Br)n2)c1
InChIInChI=1S/C18H17BrN4OS/c1-11-6-5-7-13(10-11)20-17(24)12(2)25-18-21-16(22-23-18)14-8-3-4-9-15(14)19/h3-10,12H,1-2H3,(H,20,24)(H,21,22,23)/t12-/m1/s1
InChIKeyQLBKQPDNBKSNPQ-GFCCVEGCSA-N
MW417.33 g/mol
LogP4.66
Rot. Bonds5

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

(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 41187925) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
PubChem CID41187925
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)Sc2n[nH]c(-c3ccccc3Br)n2)c1
InChIInChI=1S/C18H17BrN4OS/c1-11-6-5-7-13(10-11)20-17(24)12(2)25-18-21-16(22-23-18)14-8-3-4-9-15(14)19/h3-10,12H,1-2H3,(H,20,24)(H,21,22,23)/t12-/m1/s1
InChIKeyQLBKQPDNBKSNPQ-GFCCVEGCSA-N
XLogP4.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.66
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-(4-fluorophenyl)propanamide
CID 41187933
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45352647
(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456909
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3125720
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734482
(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734483
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818172
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954004
N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422465
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide (CID 41187925) is (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@@H](C)Sc2n[nH]c(-c3ccccc3Br)n2)c1.
What is the InChIKey of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The InChIKey is QLBKQPDNBKSNPQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-11-6-5-7-13(10-11)20-17(24)12(2)25-18-21-16(22-23-18)14-8-3-4-9-15(14)19/h3-10,12H,1-2H3,(H,20,24)(H,21,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 417.33 g/mol, XLogP of 4.66, 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-(3-methylphenyl)propanamide is sourced from PubChem (CID 41187925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).