[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine

C12H14BrFN4 — CID 112593704

IUPAC[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1-c1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrFN4/c1-2-3-18-11(7-15)16-17-12(18)8-4-9(13)6-10(14)5-8/h4-6H,2-3,7,15H2,1H3
InChIKeyWEMGCYBNIBPNDN-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.72
Rot. Bonds4

About [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine

[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593704) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112593704
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1-c1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrFN4/c1-2-3-18-11(7-15)16-17-12(18)8-4-9(13)6-10(14)5-8/h4-6H,2-3,7,15H2,1H3
InChIKeyWEMGCYBNIBPNDN-UHFFFAOYSA-N
XLogP2.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 112593704) is [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1-c1cc(F)cc(Br)c1.
What is the InChIKey of [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WEMGCYBNIBPNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-2-3-18-11(7-15)16-17-12(18)8-4-9(13)6-10(14)5-8/h4-6H,2-3,7,15H2,1H3.
What are the key properties of [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 313.17 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).