3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol

C14H19BrN4O — CID 81379401

IUPAC3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESC[C@@H](NCc1cn(CCCO)nn1)c1ccccc1Br
InChIInChI=1S/C14H19BrN4O/c1-11(13-5-2-3-6-14(13)15)16-9-12-10-19(18-17-12)7-4-8-20/h2-3,5-6,10-11,16,20H,4,7-9H2,1H3/t11-/m1/s1
InChIKeyCUCPBLCMDYZLKL-LLVKDONJSA-N
MW339.24 g/mol
LogP2.27
Rot. Bonds7

About 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 81379401) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID81379401
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESC[C@@H](NCc1cn(CCCO)nn1)c1ccccc1Br
InChIInChI=1S/C14H19BrN4O/c1-11(13-5-2-3-6-14(13)15)16-9-12-10-19(18-17-12)7-4-8-20/h2-3,5-6,10-11,16,20H,4,7-9H2,1H3/t11-/m1/s1
InChIKeyCUCPBLCMDYZLKL-LLVKDONJSA-N
XLogP2.27
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol (CID 81379401) is 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol is C[C@@H](NCc1cn(CCCO)nn1)c1ccccc1Br.
What is the InChIKey of 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is CUCPBLCMDYZLKL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-11(13-5-2-3-6-14(13)15)16-9-12-10-19(18-17-12)7-4-8-20/h2-3,5-6,10-11,16,20H,4,7-9H2,1H3/t11-/m1/s1.
What are the key properties of 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 339.24 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 81379401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).