4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C18H16BrN5O3 — CID 55383562

IUPAC4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O3/c1-12(13-3-6-15(7-4-13)23-11-20-10-21-23)22(2)18(25)14-5-8-16(19)17(9-14)24(26)27/h3-12H,1-2H3
InChIKeyBKCZZVLKPYPCMG-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.77
Rot. Bonds5

About 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 55383562) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID55383562
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC Name4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O3/c1-12(13-3-6-15(7-4-13)23-11-20-10-21-23)22(2)18(25)14-5-8-16(19)17(9-14)24(26)27/h3-12H,1-2H3
InChIKeyBKCZZVLKPYPCMG-UHFFFAOYSA-N
XLogP3.77
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-(methylamino)-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9279004
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33183818
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide
CID 96523716
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
3-(dimethylamino)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33184027
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687
N-methyl-3,4-dipropoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471218

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 55383562) is 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is BKCZZVLKPYPCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3/c1-12(13-3-6-15(7-4-13)23-11-20-10-21-23)22(2)18(25)14-5-8-16(19)17(9-14)24(26)27/h3-12H,1-2H3.
What are the key properties of 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 430.26 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 55383562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).