3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine

C21H28BrN5 — CID 10622522

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine
SMILESCCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H28BrN5/c1-6-8-11-26(7-2)19-12-15(5)23-21-20(19)24-25-27(21)18-10-9-16(14(3)4)13-17(18)22/h9-10,12-14H,6-8,11H2,1-5H3
InChIKeyQHRGGQGWTLBWEM-UHFFFAOYSA-N
MW430.39 g/mol
LogP5.64
Rot. Bonds7

About 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine

3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine (PubChem CID 10622522) has the molecular formula C21H28BrN5 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine
PubChem CID10622522
Molecular FormulaC21H28BrN5
Molecular Weight430.39 g/mol
Exact Mass429.15
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine
SMILESCCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H28BrN5/c1-6-8-11-26(7-2)19-12-15(5)23-21-20(19)24-25-27(21)18-10-9-16(14(3)4)13-17(18)22/h9-10,12-14H,6-8,11H2,1-5H3
InChIKeyQHRGGQGWTLBWEM-UHFFFAOYSA-N
XLogP5.64
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine (CID 10622522) is 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine is CCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine?
The InChIKey is QHRGGQGWTLBWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5/c1-6-8-11-26(7-2)19-12-15(5)23-21-20(19)24-25-27(21)18-10-9-16(14(3)4)13-17(18)22/h9-10,12-14H,6-8,11H2,1-5H3.
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine has a molecular weight of 430.39 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 10622522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).