3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine

C16H21BrN4O — CID 90456065

IUPAC3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(COc2cc3nnc(Br)n3cc2C2CC2)CCNCC1
InChIInChI=1S/C16H21BrN4O/c1-16(4-6-18-7-5-16)10-22-13-8-14-19-20-15(17)21(14)9-12(13)11-2-3-11/h8-9,11,18H,2-7,10H2,1H3
InChIKeyKATUTDUMNJBMQM-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.14
Rot. Bonds4

About 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine

3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 90456065) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID90456065
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(COc2cc3nnc(Br)n3cc2C2CC2)CCNCC1
InChIInChI=1S/C16H21BrN4O/c1-16(4-6-18-7-5-16)10-22-13-8-14-19-20-15(17)21(14)9-12(13)11-2-3-11/h8-9,11,18H,2-7,10H2,1H3
InChIKeyKATUTDUMNJBMQM-UHFFFAOYSA-N
XLogP3.14
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine (CID 90456065) is 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine is CC1(COc2cc3nnc(Br)n3cc2C2CC2)CCNCC1.
What is the InChIKey of 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is KATUTDUMNJBMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-16(4-6-18-7-5-16)10-22-13-8-14-19-20-15(17)21(14)9-12(13)11-2-3-11/h8-9,11,18H,2-7,10H2,1H3.
What are the key properties of 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine?
3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 365.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-cyclopropyl-7-[(4-methylpiperidin-4-yl)methoxy]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 90456065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).