N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine

C12H16BrN5 — CID 104813415

IUPACN-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2cncc(Br)c2)nn1
InChIInChI=1S/C12H16BrN5/c1-9(2)15-6-12-8-18(17-16-12)7-10-3-11(13)5-14-4-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyFKLQHMOEKCDNSK-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.98
Rot. Bonds5

About N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 104813415) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID104813415
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC NameN-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2cncc(Br)c2)nn1
InChIInChI=1S/C12H16BrN5/c1-9(2)15-6-12-8-18(17-16-12)7-10-3-11(13)5-14-4-10/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyFKLQHMOEKCDNSK-UHFFFAOYSA-N
XLogP1.98
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine (CID 104813415) is N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(Cc2cncc(Br)c2)nn1.
What is the InChIKey of N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is FKLQHMOEKCDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-9(2)15-6-12-8-18(17-16-12)7-10-3-11(13)5-14-4-10/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 310.20 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 104813415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).