5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one

C8H16N4O — CID 136966028

IUPAC5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(CCCN)[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-6(2)12-8(13)10-7(11-12)4-3-5-9/h6H,3-5,9H2,1-2H3,(H,10,11,13)
InChIKeyWXRPLZGMQREQAA-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.04
Rot. Bonds4

About 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one

5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 136966028) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
PubChem CID136966028
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(CCCN)[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-6(2)12-8(13)10-7(11-12)4-3-5-9/h6H,3-5,9H2,1-2H3,(H,10,11,13)
InChIKeyWXRPLZGMQREQAA-UHFFFAOYSA-N
XLogP0.04
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one (CID 136966028) is 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one is CC(C)n1nc(CCCN)[nH]c1=O.
What is the InChIKey of 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is WXRPLZGMQREQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-6(2)12-8(13)10-7(11-12)4-3-5-9/h6H,3-5,9H2,1-2H3,(H,10,11,13).
What are the key properties of 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 184.24 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136966028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).