N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine

C12H14BrFN4 — CID 79743288

IUPACN-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN4/c1-2-5-15-11(12-16-7-17-18-12)9-6-8(13)3-4-10(9)14/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18)
InChIKeyDVFXGJKIEJPMDP-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.80
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine

N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 79743288) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID79743288
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN4/c1-2-5-15-11(12-16-7-17-18-12)9-6-8(13)3-4-10(9)14/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18)
InChIKeyDVFXGJKIEJPMDP-UHFFFAOYSA-N
XLogP2.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 79743205
N-[(3-bromo-5-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 79722730
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(5-bromo-2-fluorophenyl)-(3-ethyl-2-pyridinyl)methyl]propan-1-amine
CID 82733080
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43494987
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 79743288) is N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1ncn[nH]1)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is DVFXGJKIEJPMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-2-5-15-11(12-16-7-17-18-12)9-6-8(13)3-4-10(9)14/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18).
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine has a molecular weight of 313.17 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 79743288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).