4-(5-aminopentyl)-1H-1,2,4-triazol-5-one

C7H14N4O — CID 107410202

IUPAC4-(5-aminopentyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCCn1cn[nH]c1=O
InChIInChI=1S/C7H14N4O/c8-4-2-1-3-5-11-6-9-10-7(11)12/h6H,1-5,8H2,(H,10,12)
InChIKeyGEPJBBAPHBIBDM-UHFFFAOYSA-N
MW170.22 g/mol
LogP-0.30
Rot. Bonds5

About 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one

4-(5-aminopentyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410202) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-aminopentyl)-1H-1,2,4-triazol-5-one
PubChem CID107410202
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name4-(5-aminopentyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCCn1cn[nH]c1=O
InChIInChI=1S/C7H14N4O/c8-4-2-1-3-5-11-6-9-10-7(11)12/h6H,1-5,8H2,(H,10,12)
InChIKeyGEPJBBAPHBIBDM-UHFFFAOYSA-N
XLogP-0.30
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one (CID 107410202) is 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one is NCCCCCn1cn[nH]c1=O.
What is the InChIKey of 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GEPJBBAPHBIBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c8-4-2-1-3-5-11-6-9-10-7(11)12/h6H,1-5,8H2,(H,10,12).
What are the key properties of 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one?
4-(5-aminopentyl)-1H-1,2,4-triazol-5-one has a molecular weight of 170.22 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).