N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

C18H13BrN6O2 — CID 53170247

IUPACN-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-n2cc(-c3noc(C(=O)Nc4cccc(Br)c4)n3)nn2)cc1
InChIInChI=1S/C18H13BrN6O2/c1-11-5-7-14(8-6-11)25-10-15(22-24-25)16-21-18(27-23-16)17(26)20-13-4-2-3-12(19)9-13/h2-10H,1H3,(H,20,26)
InChIKeyCVLLFSWVQYMAMV-UHFFFAOYSA-N
MW425.25 g/mol
LogP3.64
Rot. Bonds4

About N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53170247) has the molecular formula C18H13BrN6O2 and a molecular weight of 425.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53170247
Molecular FormulaC18H13BrN6O2
Molecular Weight425.25 g/mol
Exact Mass424.03
IUPAC NameN-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-n2cc(-c3noc(C(=O)Nc4cccc(Br)c4)n3)nn2)cc1
InChIInChI=1S/C18H13BrN6O2/c1-11-5-7-14(8-6-11)25-10-15(22-24-25)16-21-18(27-23-16)17(26)20-13-4-2-3-12(19)9-13/h2-10H,1H3,(H,20,26)
InChIKeyCVLLFSWVQYMAMV-UHFFFAOYSA-N
XLogP3.64
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170232
N-(3,4-dimethylphenyl)-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170276
3-[1-(3-fluorophenyl)triazol-4-yl]-N-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 53170273
N-(3-bromophenyl)-4-(4-methylpyrazol-1-yl)benzamide
CID 55765069
N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170381
3-[1-(4-chlorophenyl)triazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53170395
N-[(4-fluorophenyl)methyl]-3-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53170354
[3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid
CID 134543890
N-(3-bromophenyl)-5-propan-2-yl-1,3,4-oxadiazole-2-carboxamide
CID 110393138
N-(2-methoxy-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170322
N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170326
N-(3-bromophenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392748

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (CID 53170247) is N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(-n2cc(-c3noc(C(=O)Nc4cccc(Br)c4)n3)nn2)cc1.
What is the InChIKey of N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CVLLFSWVQYMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN6O2/c1-11-5-7-14(8-6-11)25-10-15(22-24-25)16-21-18(27-23-16)17(26)20-13-4-2-3-12(19)9-13/h2-10H,1H3,(H,20,26).
What are the key properties of N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 425.25 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53170247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).