2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C12H13BrN4O2 — CID 64546437

IUPAC2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCOc1ccc(Br)c(C(=O)NCCc2ncn[nH]2)c1
InChIInChI=1S/C12H13BrN4O2/c1-19-8-2-3-10(13)9(6-8)12(18)14-5-4-11-15-7-16-17-11/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyRFEOOQXIKHWIKY-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.55
Rot. Bonds5

About 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 64546437) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID64546437
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCOc1ccc(Br)c(C(=O)NCCc2ncn[nH]2)c1
InChIInChI=1S/C12H13BrN4O2/c1-19-8-2-3-10(13)9(6-8)12(18)14-5-4-11-15-7-16-17-11/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyRFEOOQXIKHWIKY-UHFFFAOYSA-N
XLogP1.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531620
2-(2,4-dimethoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64529419
2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64545931
2-bromo-N-[2-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 27646500
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531614
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
3-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64519181
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429716
2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide
CID 119127821
2-bromo-N-(6-bromohexyl)-5-methoxybenzamide
CID 107847455

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 64546437) is 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is COc1ccc(Br)c(C(=O)NCCc2ncn[nH]2)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is RFEOOQXIKHWIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-19-8-2-3-10(13)9(6-8)12(18)14-5-4-11-15-7-16-17-11/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 325.17 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 64546437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).