2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane

C15H19BrN6 — CID 172900171

IUPAC2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCn1ncnc1CN1CC2CC1CN2Cc1ccc(Br)cn1
InChIInChI=1S/C15H19BrN6/c1-20-15(18-10-19-20)9-22-8-13-4-14(22)7-21(13)6-12-3-2-11(16)5-17-12/h2-3,5,10,13-14H,4,6-9H2,1H3
InChIKeyKRBGSDFECBWBIV-UHFFFAOYSA-N
MW363.26 g/mol
LogP1.43
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane

2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 172900171) has the molecular formula C15H19BrN6 and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID172900171
Molecular FormulaC15H19BrN6
Molecular Weight363.26 g/mol
Exact Mass362.09
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCn1ncnc1CN1CC2CC1CN2Cc1ccc(Br)cn1
InChIInChI=1S/C15H19BrN6/c1-20-15(18-10-19-20)9-22-8-13-4-14(22)7-21(13)6-12-3-2-11(16)5-17-12/h2-3,5,10,13-14H,4,6-9H2,1H3
InChIKeyKRBGSDFECBWBIV-UHFFFAOYSA-N
XLogP1.43
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 172900171) is 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane is Cn1ncnc1CN1CC2CC1CN2Cc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KRBGSDFECBWBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN6/c1-20-15(18-10-19-20)9-22-8-13-4-14(22)7-21(13)6-12-3-2-11(16)5-17-12/h2-3,5,10,13-14H,4,6-9H2,1H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 363.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 172900171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).