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

C23H18BrN7OS — CID 17337679

IUPAC3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide
SMILESO=C(CCSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C23H18BrN7OS/c24-17-10-4-5-11-18(17)25-21(32)14-15-33-23-28-27-22(30(23)16-8-2-1-3-9-16)31-20-13-7-6-12-19(20)26-29-31/h1-13H,14-15H2,(H,25,32)
InChIKeyIBRDQODFBYOFSN-UHFFFAOYSA-N
MW520.42 g/mol
LogP4.88
Rot. Bonds7

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

3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide (PubChem CID 17337679) has the molecular formula C23H18BrN7OS and a molecular weight of 520.42 g/mol. Its IUPAC name is 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide.

Molecular Properties

Compound Name3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide
PubChem CID17337679
Molecular FormulaC23H18BrN7OS
Molecular Weight520.42 g/mol
Exact Mass519.05
IUPAC Name3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide
SMILESO=C(CCSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C23H18BrN7OS/c24-17-10-4-5-11-18(17)25-21(32)14-15-33-23-28-27-22(30(23)16-8-2-1-3-9-16)31-20-13-7-6-12-19(20)26-29-31/h1-13H,14-15H2,(H,25,32)
InChIKeyIBRDQODFBYOFSN-UHFFFAOYSA-N
XLogP4.88
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17337700
3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17337681
2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17337645
N-(2-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022869
3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
CID 17047273
N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2041138
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35985260
N-(2-bromophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518061
N-(2-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3675546
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide?
The IUPAC name of 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide (CID 17337679) is 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide.
What is the SMILES notation for 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide?
The canonical SMILES for 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide is O=C(CCSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1)Nc1ccccc1Br.
What is the InChIKey of 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide?
The InChIKey is IBRDQODFBYOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN7OS/c24-17-10-4-5-11-18(17)25-21(32)14-15-33-23-28-27-22(30(23)16-8-2-1-3-9-16)31-20-13-7-6-12-19(20)26-29-31/h1-13H,14-15H2,(H,25,32).
What are the key properties of 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide?
3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide has a molecular weight of 520.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide is sourced from PubChem (CID 17337679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).