3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide

C11H10BrFN4O — CID 75503635

IUPAC3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCc1cc(F)ccc1Br)Nc1ncn[nH]1
InChIInChI=1S/C11H10BrFN4O/c12-9-3-2-8(13)5-7(9)1-4-10(18)16-11-14-6-15-17-11/h2-3,5-6H,1,4H2,(H2,14,15,16,17,18)
InChIKeyNLXXMHLPNKNMCZ-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.28
Rot. Bonds4

About 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide

3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 75503635) has the molecular formula C11H10BrFN4O and a molecular weight of 313.13 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID75503635
Molecular FormulaC11H10BrFN4O
Molecular Weight313.13 g/mol
Exact Mass312.00
IUPAC Name3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCc1cc(F)ccc1Br)Nc1ncn[nH]1
InChIInChI=1S/C11H10BrFN4O/c12-9-3-2-8(13)5-7(9)1-4-10(18)16-11-14-6-15-17-11/h2-3,5-6H,1,4H2,(H2,14,15,16,17,18)
InChIKeyNLXXMHLPNKNMCZ-UHFFFAOYSA-N
XLogP2.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(3-amino-3-oxopropyl)-3-(2-bromo-5-fluorophenyl)propanamide
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4-fluoro-2-hydroxy-N-(1H-1,2,4-triazol-5-yl)benzamide
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3-(2-bromo-5-fluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide
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2-(4-bromo-2-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
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5-chloro-N-(1H-1,2,4-triazol-5-yl)pentanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 75503635) is 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide is O=C(CCc1cc(F)ccc1Br)Nc1ncn[nH]1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is NLXXMHLPNKNMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O/c12-9-3-2-8(13)5-7(9)1-4-10(18)16-11-14-6-15-17-11/h2-3,5-6H,1,4H2,(H2,14,15,16,17,18).
What are the key properties of 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 313.13 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 75503635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).