2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide

C10H9BrFN5O — CID 113451838

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide
SMILESNc1ncn(CC(=O)Nc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C10H9BrFN5O/c11-7-3-6(1-2-8(7)12)15-9(18)4-17-5-14-10(13)16-17/h1-3,5H,4H2,(H2,13,16)(H,15,18)
InChIKeySDPNLIDWKARHCB-UHFFFAOYSA-N
MW314.12 g/mol
LogP1.40
Rot. Bonds3

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide (PubChem CID 113451838) has the molecular formula C10H9BrFN5O and a molecular weight of 314.12 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide
PubChem CID113451838
Molecular FormulaC10H9BrFN5O
Molecular Weight314.12 g/mol
Exact Mass313.00
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide
SMILESNc1ncn(CC(=O)Nc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C10H9BrFN5O/c11-7-3-6(1-2-8(7)12)15-9(18)4-17-5-14-10(13)16-17/h1-3,5H,4H2,(H2,13,16)(H,15,18)
InChIKeySDPNLIDWKARHCB-UHFFFAOYSA-N
XLogP1.40
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-(2-bromo-4-chlorophenyl)acetamide
CID 81262324
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide
CID 104775388
2-(3-amino-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide
CID 60911455
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-iodo-4-methylphenyl)acetamide
CID 114256852
2-(3-amino-1,2,4-triazol-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 61016205
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 60911842
2-(3-amino-1,2,4-triazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 60911192
2-(3-amino-1,2,4-triazol-1-yl)-N-thiophen-3-ylacetamide
CID 66352507
2-(3-amino-1,2,4-triazol-1-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 54902129
3-amino-N-(3-bromo-4-fluorophenyl)butanamide
CID 115738294
N-(3-bromo-4-fluorophenyl)-2-cyanoacetamide
CID 104778645
N-(3-bromo-4-fluorophenyl)-2-methoxyacetamide
CID 115661537

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide (CID 113451838) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide is Nc1ncn(CC(=O)Nc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide?
The InChIKey is SDPNLIDWKARHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN5O/c11-7-3-6(1-2-8(7)12)15-9(18)4-17-5-14-10(13)16-17/h1-3,5H,4H2,(H2,13,16)(H,15,18).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide has a molecular weight of 314.12 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide is sourced from PubChem (CID 113451838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).