5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide

C18H15BrClN5O2 — CID 55622456

IUPAC5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)n1cncn1
InChIInChI=1S/C18H15BrClN5O2/c1-11(25-10-21-9-22-25)17(26)23-13-3-5-14(6-4-13)24-18(27)15-8-12(19)2-7-16(15)20/h2-11H,1H3,(H,23,26)(H,24,27)
InChIKeyPQNBLXKPYRHUHL-UHFFFAOYSA-N
MW448.71 g/mol
LogP4.15
Rot. Bonds5

About 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide

5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide (PubChem CID 55622456) has the molecular formula C18H15BrClN5O2 and a molecular weight of 448.71 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
PubChem CID55622456
Molecular FormulaC18H15BrClN5O2
Molecular Weight448.71 g/mol
Exact Mass447.01
IUPAC Name5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)n1cncn1
InChIInChI=1S/C18H15BrClN5O2/c1-11(25-10-21-9-22-25)17(26)23-13-3-5-14(6-4-13)24-18(27)15-8-12(19)2-7-16(15)20/h2-11H,1H3,(H,23,26)(H,24,27)
InChIKeyPQNBLXKPYRHUHL-UHFFFAOYSA-N
XLogP4.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.71
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46439736
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
5-bromo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyridine-3-carboxamide
CID 43064394
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 113231155
1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 55679814
6-oxo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-pyridazine-3-carboxamide
CID 43071048
2-(difluoromethoxy)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064673
1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
CID 46402616
5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 43071036
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide (CID 55622456) is 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide is CC(C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)n1cncn1.
What is the InChIKey of 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
The InChIKey is PQNBLXKPYRHUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN5O2/c1-11(25-10-21-9-22-25)17(26)23-13-3-5-14(6-4-13)24-18(27)15-8-12(19)2-7-16(15)20/h2-11H,1H3,(H,23,26)(H,24,27).
What are the key properties of 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide?
5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide has a molecular weight of 448.71 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide is sourced from PubChem (CID 55622456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).