3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one

C5H9N5O — CID 137153318

IUPAC3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILES[H]/N=C/CC(N)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N5O/c6-2-1-3(7)4-8-5(11)10-9-4/h2-3,6H,1,7H2,(H2,8,9,10,11)/b6-2+
InChIKeyOJWLXYVHXNDURK-QHHAFSJGSA-N
MW155.16 g/mol
LogP-0.86
Rot. Bonds3

About 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137153318) has the molecular formula C5H9N5O and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137153318
Molecular FormulaC5H9N5O
Molecular Weight155.16 g/mol
Exact Mass155.08
IUPAC Name3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILES[H]/N=C/CC(N)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N5O/c6-2-1-3(7)4-8-5(11)10-9-4/h2-3,6H,1,7H2,(H2,8,9,10,11)/b6-2+
InChIKeyOJWLXYVHXNDURK-QHHAFSJGSA-N
XLogP-0.86
TPSA111.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137153318) is 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one is [H]/N=C/CC(N)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is OJWLXYVHXNDURK-QHHAFSJGSA-N. The full InChI is InChI=1S/C5H9N5O/c6-2-1-3(7)4-8-5(11)10-9-4/h2-3,6H,1,7H2,(H2,8,9,10,11)/b6-2+.
What are the key properties of 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 155.16 g/mol, XLogP of -0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-iminopropyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137153318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).