N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine

C14H23BrN4O — CID 166385761

IUPACN-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine
SMILESBrc1nn(C2CCCCO2)nc1CNC1CCCCC1
InChIInChI=1S/C14H23BrN4O/c15-14-12(10-16-11-6-2-1-3-7-11)17-19(18-14)13-8-4-5-9-20-13/h11,13,16H,1-10H2
InChIKeyZOLJOPIGOHBQEN-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.16
Rot. Bonds4

About N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine

N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine (PubChem CID 166385761) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine
PubChem CID166385761
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC NameN-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine
SMILESBrc1nn(C2CCCCO2)nc1CNC1CCCCC1
InChIInChI=1S/C14H23BrN4O/c15-14-12(10-16-11-6-2-1-3-7-11)17-19(18-14)13-8-4-5-9-20-13/h11,13,16H,1-10H2
InChIKeyZOLJOPIGOHBQEN-UHFFFAOYSA-N
XLogP3.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine?
The IUPAC name of N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine (CID 166385761) is N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine?
The canonical SMILES for N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine is Brc1nn(C2CCCCO2)nc1CNC1CCCCC1.
What is the InChIKey of N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine?
The InChIKey is ZOLJOPIGOHBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c15-14-12(10-16-11-6-2-1-3-7-11)17-19(18-14)13-8-4-5-9-20-13/h11,13,16H,1-10H2.
What are the key properties of N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine?
N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine has a molecular weight of 343.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(oxan-2-yl)triazol-4-yl]methyl]cyclohexanamine is sourced from PubChem (CID 166385761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).