N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide

C13H15BrN4O — CID 60608765

IUPACN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
SMILESCCCCC(=O)Nc1cc(Br)ccc1-n1cncn1
InChIInChI=1S/C13H15BrN4O/c1-2-3-4-13(19)17-11-7-10(14)5-6-12(11)18-9-15-8-16-18/h5-9H,2-4H2,1H3,(H,17,19)
InChIKeyRFGMGPKORKPHFA-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.16
Rot. Bonds5

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

N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide (PubChem CID 60608765) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide.

Molecular Properties

Compound NameN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
PubChem CID60608765
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC NameN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
SMILESCCCCC(=O)Nc1cc(Br)ccc1-n1cncn1
InChIInChI=1S/C13H15BrN4O/c1-2-3-4-13(19)17-11-7-10(14)5-6-12(11)18-9-15-8-16-18/h5-9H,2-4H2,1H3,(H,17,19)
InChIKeyRFGMGPKORKPHFA-UHFFFAOYSA-N
XLogP3.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide?
The IUPAC name of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide (CID 60608765) is N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide.
What is the SMILES notation for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide?
The canonical SMILES for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide is CCCCC(=O)Nc1cc(Br)ccc1-n1cncn1.
What is the InChIKey of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide?
The InChIKey is RFGMGPKORKPHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-2-3-4-13(19)17-11-7-10(14)5-6-12(11)18-9-15-8-16-18/h5-9H,2-4H2,1H3,(H,17,19).
What are the key properties of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide?
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide has a molecular weight of 323.19 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide is sourced from PubChem (CID 60608765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).