N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine

C12H14F2N4 — CID 66207319

IUPACN-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cccc(F)c2F)nn1
InChIInChI=1S/C12H14F2N4/c1-2-6-15-7-9-8-18(17-16-9)11-5-3-4-10(13)12(11)14/h3-5,8,15H,2,6-7H2,1H3
InChIKeyIXXUMJOEWILJBP-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.05
Rot. Bonds5

About N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66207319) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66207319
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cccc(F)c2F)nn1
InChIInChI=1S/C12H14F2N4/c1-2-6-15-7-9-8-18(17-16-9)11-5-3-4-10(13)12(11)14/h3-5,8,15H,2,6-7H2,1H3
InChIKeyIXXUMJOEWILJBP-UHFFFAOYSA-N
XLogP2.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine (CID 66207319) is N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2cccc(F)c2F)nn1.
What is the InChIKey of N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is IXXUMJOEWILJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-2-6-15-7-9-8-18(17-16-9)11-5-3-4-10(13)12(11)14/h3-5,8,15H,2,6-7H2,1H3.
What are the key properties of N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 252.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66207319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).