2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine

C6H12N6O — CID 150396229

IUPAC2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine
SMILESNCCCc1noc(N=C(N)N)n1
InChIInChI=1S/C6H12N6O/c7-3-1-2-4-10-6(13-12-4)11-5(8)9/h1-3,7H2,(H4,8,9,10,11,12)
InChIKeyHCUCUNJABAOHQE-UHFFFAOYSA-N
MW184.20 g/mol
LogP-1.13
Rot. Bonds4

About 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine

2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine (PubChem CID 150396229) has the molecular formula C6H12N6O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine.

Molecular Properties

Compound Name2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine
PubChem CID150396229
Molecular FormulaC6H12N6O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Name2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine
SMILESNCCCc1noc(N=C(N)N)n1
InChIInChI=1S/C6H12N6O/c7-3-1-2-4-10-6(13-12-4)11-5(8)9/h1-3,7H2,(H4,8,9,10,11,12)
InChIKeyHCUCUNJABAOHQE-UHFFFAOYSA-N
XLogP-1.13
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine?
The IUPAC name of 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine (CID 150396229) is 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine.
What is the SMILES notation for 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine?
The canonical SMILES for 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine is NCCCc1noc(N=C(N)N)n1.
What is the InChIKey of 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine?
The InChIKey is HCUCUNJABAOHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O/c7-3-1-2-4-10-6(13-12-4)11-5(8)9/h1-3,7H2,(H4,8,9,10,11,12).
What are the key properties of 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine?
2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine has a molecular weight of 184.20 g/mol, XLogP of -1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine is sourced from PubChem (CID 150396229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).