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

C12H12Br2N4O — CID 113345328

IUPAC2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1cnc(CCNC(=O)c2ccc(Br)cc2Br)n1
InChIInChI=1S/C12H12Br2N4O/c1-18-7-16-11(17-18)4-5-15-12(19)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,19)
InChIKeyLDDOVSLHYQSOPC-UHFFFAOYSA-N
MW388.06 g/mol
LogP2.31
Rot. Bonds4

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

2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 113345328) has the molecular formula C12H12Br2N4O and a molecular weight of 388.06 g/mol. Its IUPAC name is 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID113345328
Molecular FormulaC12H12Br2N4O
Molecular Weight388.06 g/mol
Exact Mass385.94
IUPAC Name2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1cnc(CCNC(=O)c2ccc(Br)cc2Br)n1
InChIInChI=1S/C12H12Br2N4O/c1-18-7-16-11(17-18)4-5-15-12(19)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,19)
InChIKeyLDDOVSLHYQSOPC-UHFFFAOYSA-N
XLogP2.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.06
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80681439
2-hydrazinyl-4-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80685934
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918
2-hydrazinyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80686371
2,4-dibromo-N-(2-methoxyethyl)benzamide
CID 103882043
2,4-dibromo-N-(2-bromoethyl)benzamide
CID 107941215
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 80689527
2,4-dibromo-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 103882028
2,4-dibromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 103882691
3-fluoro-2-hydrazinyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 105388504
2-(ethylamino)-3-fluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 105386972
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
CID 104615174

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 113345328) is 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1cnc(CCNC(=O)c2ccc(Br)cc2Br)n1.
What is the InChIKey of 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is LDDOVSLHYQSOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N4O/c1-18-7-16-11(17-18)4-5-15-12(19)9-3-2-8(13)6-10(9)14/h2-3,6-7H,4-5H2,1H3,(H,15,19).
What are the key properties of 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 388.06 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 113345328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).