2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

C12H12BrFN4O — CID 64545931

IUPAC2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESO=C(NCCCc1ncn[nH]1)c1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFN4O/c13-10-4-3-8(14)6-9(10)12(19)15-5-1-2-11-16-7-17-18-11/h3-4,6-7H,1-2,5H2,(H,15,19)(H,16,17,18)
InChIKeyOMKBWLAGTYYERW-UHFFFAOYSA-N
MW327.16 g/mol
LogP2.07
Rot. Bonds5

About 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (PubChem CID 64545931) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
PubChem CID64545931
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESO=C(NCCCc1ncn[nH]1)c1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFN4O/c13-10-4-3-8(14)6-9(10)12(19)15-5-1-2-11-16-7-17-18-11/h3-4,6-7H,1-2,5H2,(H,15,19)(H,16,17,18)
InChIKeyOMKBWLAGTYYERW-UHFFFAOYSA-N
XLogP2.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrafluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547700
2-bromo-5-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64546437
4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531614
2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518550
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64525533
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
2-bromo-5-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 9210550
3-amino-2,5-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107121133
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
2-bromo-N-(5-bromopentyl)-5-fluorobenzamide
CID 107322000
5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 113256537
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (CID 64545931) is 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is O=C(NCCCc1ncn[nH]1)c1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The InChIKey is OMKBWLAGTYYERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c13-10-4-3-8(14)6-9(10)12(19)15-5-1-2-11-16-7-17-18-11/h3-4,6-7H,1-2,5H2,(H,15,19)(H,16,17,18).
What are the key properties of 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide has a molecular weight of 327.16 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is sourced from PubChem (CID 64545931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).