3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

C13H16BrN5O — CID 107872823

IUPAC3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cc(Br)cc(N)c2C)n[nH]1
InChIInChI=1S/C13H16BrN5O/c1-7-10(4-9(14)5-11(7)15)13(20)19(3)6-12-16-8(2)17-18-12/h4-5H,6,15H2,1-3H3,(H,16,17,18)
InChIKeyNWNWPXNZVVBQOA-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.04
Rot. Bonds3

About 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 107872823) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID107872823
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cc(Br)cc(N)c2C)n[nH]1
InChIInChI=1S/C13H16BrN5O/c1-7-10(4-9(14)5-11(7)15)13(20)19(3)6-12-16-8(2)17-18-12/h4-5H,6,15H2,1-3H3,(H,16,17,18)
InChIKeyNWNWPXNZVVBQOA-UHFFFAOYSA-N
XLogP2.04
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-iodo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64512191
5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107185298
3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64525861
3,6-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazine-4-carboxamide
CID 64512743
3-amino-5-bromo-N,2-dimethyl-N-propylbenzamide
CID 107872178
N,6-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103718200
3-amino-5-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107872599
2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64518342
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
CID 64517176
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 107872823) is 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nc(CN(C)C(=O)c2cc(Br)cc(N)c2C)n[nH]1.
What is the InChIKey of 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is NWNWPXNZVVBQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-7-10(4-9(14)5-11(7)15)13(20)19(3)6-12-16-8(2)17-18-12/h4-5H,6,15H2,1-3H3,(H,16,17,18).
What are the key properties of 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 338.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 107872823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).