methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate

C11H9BrN4O3 — CID 2316100

IUPACmethyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C11H9BrN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyLXMVXHNZRJORHN-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.61
Rot. Bonds3

About methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate

methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 2316100) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID2316100
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Namemethyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C11H9BrN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyLXMVXHNZRJORHN-UHFFFAOYSA-N
XLogP1.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83093226
3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
CID 23771252
3-benzamido-1H-1,2,4-triazole-5-carboxylic acid
CID 4299117
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
ethyl 3-[(5-bromofuran-2-carbonyl)amino]-1H-1,2,4-triazole-5-carboxylate
CID 23935837
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 102851939
4-bromo-N-[4-[2-[(4-bromobenzoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3408651
4-bromo-3-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 112705907
dimethyl 2-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 51047543
4-bromo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 683754
4-bromo-N-(5-bromo-6-methyl-2-pyridinyl)benzamide
CID 4509258

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate (CID 2316100) is methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(NC(=O)c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is LXMVXHNZRJORHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17).
What are the key properties of methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 325.12 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 2316100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).