4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide

C20H20BrN5O2 — CID 112795514

IUPAC4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O2/c1-14(15-5-9-18(10-6-15)26-13-22-12-24-26)25(2)19(27)11-23-20(28)16-3-7-17(21)8-4-16/h3-10,12-14H,11H2,1-2H3,(H,23,28)
InChIKeyMVXLTIKKQANUJK-UHFFFAOYSA-N
MW442.32 g/mol
LogP2.98
Rot. Bonds6

About 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide

4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide (PubChem CID 112795514) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide
PubChem CID112795514
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN5O2/c1-14(15-5-9-18(10-6-15)26-13-22-12-24-26)25(2)19(27)11-23-20(28)16-3-7-17(21)8-4-16/h3-10,12-14H,11H2,1-2H3,(H,23,28)
InChIKeyMVXLTIKKQANUJK-UHFFFAOYSA-N
XLogP2.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9471010
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 94174421
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
2-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471243
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
2-cyclopentyl-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808650
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide (CID 112795514) is 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is MVXLTIKKQANUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-14(15-5-9-18(10-6-15)26-13-22-12-24-26)25(2)19(27)11-23-20(28)16-3-7-17(21)8-4-16/h3-10,12-14H,11H2,1-2H3,(H,23,28).
What are the key properties of 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide?
4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 442.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 112795514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).