1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C10H10BrFN4 — CID 60978349

IUPAC1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESFc1ccc(CNCc2ncn[nH]2)cc1Br
InChIInChI=1S/C10H10BrFN4/c11-8-3-7(1-2-9(8)12)4-13-5-10-14-6-15-16-10/h1-3,6,13H,4-5H2,(H,14,15,16)
InChIKeyOBLVXNFOGDAYMZ-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.00
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 60978349) has the molecular formula C10H10BrFN4 and a molecular weight of 285.12 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID60978349
Molecular FormulaC10H10BrFN4
Molecular Weight285.12 g/mol
Exact Mass284.01
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESFc1ccc(CNCc2ncn[nH]2)cc1Br
InChIInChI=1S/C10H10BrFN4/c11-8-3-7(1-2-9(8)12)4-13-5-10-14-6-15-16-10/h1-3,6,13H,4-5H2,(H,14,15,16)
InChIKeyOBLVXNFOGDAYMZ-UHFFFAOYSA-N
XLogP2.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 60978349) is 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is Fc1ccc(CNCc2ncn[nH]2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is OBLVXNFOGDAYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4/c11-8-3-7(1-2-9(8)12)4-13-5-10-14-6-15-16-10/h1-3,6,13H,4-5H2,(H,14,15,16).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 285.12 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 60978349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).