4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C13H15BrN4O — CID 146086220

IUPAC4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1cc(C(=O)N(C)Cc2ncn[nH]2)c(C)cc1Br
InChIInChI=1S/C13H15BrN4O/c1-8-5-11(14)9(2)4-10(8)13(19)18(3)6-12-15-7-16-17-12/h4-5,7H,6H2,1-3H3,(H,15,16,17)
InChIKeyVLKKNGQOJPILSH-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.46
Rot. Bonds3

About 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 146086220) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID146086220
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1cc(C(=O)N(C)Cc2ncn[nH]2)c(C)cc1Br
InChIInChI=1S/C13H15BrN4O/c1-8-5-11(14)9(2)4-10(8)13(19)18(3)6-12-15-7-16-17-12/h4-5,7H,6H2,1-3H3,(H,15,16,17)
InChIKeyVLKKNGQOJPILSH-UHFFFAOYSA-N
XLogP2.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512827
5-amino-2-fluoro-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103296536
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512254
2-iodo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511840
3-bromo-5-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103827070
5-bromo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)furan-2-carboxamide
CID 64509906
5-amino-2,3-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 107185300
5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512131
3-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)naphthalene-2-carboxamide
CID 64518259
N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
3,4,5-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511269
2,6-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64516867

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 146086220) is 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is Cc1cc(C(=O)N(C)Cc2ncn[nH]2)c(C)cc1Br.
What is the InChIKey of 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is VLKKNGQOJPILSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8-5-11(14)9(2)4-10(8)13(19)18(3)6-12-15-7-16-17-12/h4-5,7H,6H2,1-3H3,(H,15,16,17).
What are the key properties of 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 323.19 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 146086220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).