N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine

C9H12ClN5 — CID 134129170

IUPACN-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine
SMILESCCCCNc1nnc2cncc(Cl)n12
InChIInChI=1S/C9H12ClN5/c1-2-3-4-12-9-14-13-8-6-11-5-7(10)15(8)9/h5-6H,2-4H2,1H3,(H,12,14)
InChIKeyLQBNPVNMERGEOW-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.99
Rot. Bonds4

About N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine

N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine (PubChem CID 134129170) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine.

Molecular Properties

Compound NameN-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine
PubChem CID134129170
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC NameN-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine
SMILESCCCCNc1nnc2cncc(Cl)n12
InChIInChI=1S/C9H12ClN5/c1-2-3-4-12-9-14-13-8-6-11-5-7(10)15(8)9/h5-6H,2-4H2,1H3,(H,12,14)
InChIKeyLQBNPVNMERGEOW-UHFFFAOYSA-N
XLogP1.99
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine?
The IUPAC name of N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine (CID 134129170) is N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine.
What is the SMILES notation for N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine?
The canonical SMILES for N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine is CCCCNc1nnc2cncc(Cl)n12.
What is the InChIKey of N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine?
The InChIKey is LQBNPVNMERGEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-2-3-4-12-9-14-13-8-6-11-5-7(10)15(8)9/h5-6H,2-4H2,1H3,(H,12,14).
What are the key properties of N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine?
N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine has a molecular weight of 225.68 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-amine is sourced from PubChem (CID 134129170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).