3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline

C12H14BrN5 — CID 64577277

IUPAC3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
SMILESNc1ccc(CN2CCn3cnnc3C2)c(Br)c1
InChIInChI=1S/C12H14BrN5/c13-11-5-10(14)2-1-9(11)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2
InChIKeyLDQVCPCUGZPBPG-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.64
Rot. Bonds2

About 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline

3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline (PubChem CID 64577277) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
PubChem CID64577277
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
SMILESNc1ccc(CN2CCn3cnnc3C2)c(Br)c1
InChIInChI=1S/C12H14BrN5/c13-11-5-10(14)2-1-9(11)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2
InChIKeyLDQVCPCUGZPBPG-UHFFFAOYSA-N
XLogP1.64
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline?
The IUPAC name of 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline (CID 64577277) is 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline?
The canonical SMILES for 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline is Nc1ccc(CN2CCn3cnnc3C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline?
The InChIKey is LDQVCPCUGZPBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5/c13-11-5-10(14)2-1-9(11)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2.
What are the key properties of 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline?
3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline has a molecular weight of 308.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline is sourced from PubChem (CID 64577277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).