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

C7H14N4O — CID 81488151

IUPAC3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(C)N)n[nH]c1=O
InChIInChI=1S/C7H14N4O/c1-3-4-11-6(5(2)8)9-10-7(11)12/h5H,3-4,8H2,1-2H3,(H,10,12)
InChIKeyOJRWLFIQOYKSHG-UHFFFAOYSA-N
MW170.22 g/mol
LogP0.00
Rot. Bonds3

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

3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 81488151) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID81488151
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(C)N)n[nH]c1=O
InChIInChI=1S/C7H14N4O/c1-3-4-11-6(5(2)8)9-10-7(11)12/h5H,3-4,8H2,1-2H3,(H,10,12)
InChIKeyOJRWLFIQOYKSHG-UHFFFAOYSA-N
XLogP0.00
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 81488151) is 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(C(C)N)n[nH]c1=O.
What is the InChIKey of 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is OJRWLFIQOYKSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-3-4-11-6(5(2)8)9-10-7(11)12/h5H,3-4,8H2,1-2H3,(H,10,12).
What are the key properties of 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 170.22 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).