3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one

C8H16N4O — CID 81481257

IUPAC3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(C)(C)N)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-4-5-12-6(8(2,3)9)10-11-7(12)13/h4-5,9H2,1-3H3,(H,11,13)
InChIKeyTZSNNXPZYHJIDS-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.18
Rot. Bonds3

About 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one

3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 81481257) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID81481257
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(C)(C)N)n[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-4-5-12-6(8(2,3)9)10-11-7(12)13/h4-5,9H2,1-3H3,(H,11,13)
InChIKeyTZSNNXPZYHJIDS-UHFFFAOYSA-N
XLogP0.18
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one (CID 81481257) is 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(C(C)(C)N)n[nH]c1=O.
What is the InChIKey of 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is TZSNNXPZYHJIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-4-5-12-6(8(2,3)9)10-11-7(12)13/h4-5,9H2,1-3H3,(H,11,13).
What are the key properties of 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81481257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).