N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine

C11H12BrN5 — CID 55059221

IUPACN-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine
SMILESBrc1cnc(-n2cncn2)c(CNC2CC2)c1
InChIInChI=1S/C11H12BrN5/c12-9-3-8(4-14-10-1-2-10)11(15-5-9)17-7-13-6-16-17/h3,5-7,10,14H,1-2,4H2
InChIKeyKUOMSVVLOTZPHI-UHFFFAOYSA-N
MW294.16 g/mol
LogP1.68
Rot. Bonds4

About N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine

N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine (PubChem CID 55059221) has the molecular formula C11H12BrN5 and a molecular weight of 294.16 g/mol. Its IUPAC name is N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine
PubChem CID55059221
Molecular FormulaC11H12BrN5
Molecular Weight294.16 g/mol
Exact Mass293.03
IUPAC NameN-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine
SMILESBrc1cnc(-n2cncn2)c(CNC2CC2)c1
InChIInChI=1S/C11H12BrN5/c12-9-3-8(4-14-10-1-2-10)11(15-5-9)17-7-13-6-16-17/h3,5-7,10,14H,1-2,4H2
InChIKeyKUOMSVVLOTZPHI-UHFFFAOYSA-N
XLogP1.68
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.68
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-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine (CID 55059221) is N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine is Brc1cnc(-n2cncn2)c(CNC2CC2)c1.
What is the InChIKey of N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine?
The InChIKey is KUOMSVVLOTZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5/c12-9-3-8(4-14-10-1-2-10)11(15-5-9)17-7-13-6-16-17/h3,5-7,10,14H,1-2,4H2.
What are the key properties of N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine?
N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine has a molecular weight of 294.16 g/mol, XLogP of 1.68, 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-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine is sourced from PubChem (CID 55059221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).