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

C18H15BrN6O2S — CID 45352647

IUPAC2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCC(Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H15BrN6O2S/c1-9(16(26)20-10-6-7-13-14(8-10)22-17(27)21-13)28-18-23-15(24-25-18)11-4-2-3-5-12(11)19/h2-9H,1H3,(H,20,26)(H2,21,22,27)(H,23,24,25)
InChIKeyCUIONXYWJMOZCS-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.52
Rot. Bonds5

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

2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 45352647) has the molecular formula C18H15BrN6O2S and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID45352647
Molecular FormulaC18H15BrN6O2S
Molecular Weight459.33 g/mol
Exact Mass458.02
IUPAC Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCC(Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H15BrN6O2S/c1-9(16(26)20-10-6-7-13-14(8-10)22-17(27)21-13)28-18-23-15(24-25-18)11-4-2-3-5-12(11)19/h2-9H,1H3,(H,20,26)(H2,21,22,27)(H,23,24,25)
InChIKeyCUIONXYWJMOZCS-UHFFFAOYSA-N
XLogP3.52
TPSA119.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 41187933
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3125720
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 40821848
(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-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 7704629
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 40988440
2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46630247
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8948756
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 45352647) is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is CC(Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is CUIONXYWJMOZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O2S/c1-9(16(26)20-10-6-7-13-14(8-10)22-17(27)21-13)28-18-23-15(24-25-18)11-4-2-3-5-12(11)19/h2-9H,1H3,(H,20,26)(H2,21,22,27)(H,23,24,25).
What are the key properties of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 459.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 45352647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).