N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide

C12H13BrN4O — CID 107629541

IUPACN-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)Nc2cccc(Br)c2C)n[nH]1
InChIInChI=1S/C12H13BrN4O/c1-3-10-15-11(17-16-10)12(18)14-9-6-4-5-8(13)7(9)2/h4-6H,3H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyBSTRALOPGMEFCQ-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.69
Rot. Bonds3

About N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide

N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 107629541) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID107629541
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC NameN-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)Nc2cccc(Br)c2C)n[nH]1
InChIInChI=1S/C12H13BrN4O/c1-3-10-15-11(17-16-10)12(18)14-9-6-4-5-8(13)7(9)2/h4-6H,3H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyBSTRALOPGMEFCQ-UHFFFAOYSA-N
XLogP2.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US11718612, Example 20
CID 156146552
N-(3-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 56716735
N-(5-bromo-4-fluoro-2-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)propanamide
CID 99793240
N-(4-bromo-2-methylphenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 24509429
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 26466131
3-amino-N-(3-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 55114957
3-amino-N-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 55115089
3-amino-N-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 55115616
3-amino-N-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62805928
3-amino-N-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62806284
3-amino-N-(5-bromo-2-fluorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62806303
3-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806672

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide (CID 107629541) is N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide is CCc1nc(C(=O)Nc2cccc(Br)c2C)n[nH]1.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BSTRALOPGMEFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-3-10-15-11(17-16-10)12(18)14-9-6-4-5-8(13)7(9)2/h4-6H,3H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide?
N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 309.17 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 107629541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).