3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide

C17H12BrClN6O — CID 146486802

IUPAC3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(Br)c1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C17H12BrClN6O/c1-10(24-17(26)12-4-13(18)6-14(19)5-12)16-22-9-23-25(16)15-3-2-11(7-20)8-21-15/h2-6,8-10H,1H3,(H,24,26)
InChIKeyXYDXIGHGDGMOKR-UHFFFAOYSA-N
MW431.68 g/mol
LogP3.44
Rot. Bonds4

About 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide

3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 146486802) has the molecular formula C17H12BrClN6O and a molecular weight of 431.68 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID146486802
Molecular FormulaC17H12BrClN6O
Molecular Weight431.68 g/mol
Exact Mass429.99
IUPAC Name3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(Br)c1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C17H12BrClN6O/c1-10(24-17(26)12-4-13(18)6-14(19)5-12)16-22-9-23-25(16)15-3-2-11(7-20)8-21-15/h2-6,8-10H,1H3,(H,24,26)
InChIKeyXYDXIGHGDGMOKR-UHFFFAOYSA-N
XLogP3.44
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 146486802) is 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1cc(Cl)cc(Br)c1)c1ncnn1-c1ccc(C#N)cn1.
What is the InChIKey of 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is XYDXIGHGDGMOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN6O/c1-10(24-17(26)12-4-13(18)6-14(19)5-12)16-22-9-23-25(16)15-3-2-11(7-20)8-21-15/h2-6,8-10H,1H3,(H,24,26).
What are the key properties of 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 431.68 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 146486802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).