[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine

C14H19BrN4 — CID 115442690

IUPAC[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine
SMILESCC1CCC(CN)(c2nnc3ccc(Br)cn23)CC1
InChIInChI=1S/C14H19BrN4/c1-10-4-6-14(9-16,7-5-10)13-18-17-12-3-2-11(15)8-19(12)13/h2-3,8,10H,4-7,9,16H2,1H3
InChIKeyDMKLDEPTCIFSGJ-UHFFFAOYSA-N
MW323.24 g/mol
LogP2.90
Rot. Bonds2

About [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine

[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine (PubChem CID 115442690) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine
PubChem CID115442690
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC Name[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine
SMILESCC1CCC(CN)(c2nnc3ccc(Br)cn23)CC1
InChIInChI=1S/C14H19BrN4/c1-10-4-6-14(9-16,7-5-10)13-18-17-12-3-2-11(15)8-19(12)13/h2-3,8,10H,4-7,9,16H2,1H3
InChIKeyDMKLDEPTCIFSGJ-UHFFFAOYSA-N
XLogP2.90
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine?
The IUPAC name of [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine (CID 115442690) is [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine.
What is the SMILES notation for [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine?
The canonical SMILES for [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine is CC1CCC(CN)(c2nnc3ccc(Br)cn23)CC1.
What is the InChIKey of [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine?
The InChIKey is DMKLDEPTCIFSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-10-4-6-14(9-16,7-5-10)13-18-17-12-3-2-11(15)8-19(12)13/h2-3,8,10H,4-7,9,16H2,1H3.
What are the key properties of [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine?
[1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine has a molecular weight of 323.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylcyclohexyl]methanamine is sourced from PubChem (CID 115442690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).