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

C7H14N4O — CID 81488380

IUPAC3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C7H14N4O/c1-4(2)11-6(5(3)8)9-10-7(11)12/h4-5H,8H2,1-3H3,(H,10,12)
InChIKeyLMGHYOSHDWEURZ-UHFFFAOYSA-N
MW170.22 g/mol
LogP0.17
Rot. Bonds2

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

3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81488380) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81488380
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C7H14N4O/c1-4(2)11-6(5(3)8)9-10-7(11)12/h4-5H,8H2,1-3H3,(H,10,12)
InChIKeyLMGHYOSHDWEURZ-UHFFFAOYSA-N
XLogP0.17
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 50.17
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-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 81488380) is 3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(N)c1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is LMGHYOSHDWEURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-4(2)11-6(5(3)8)9-10-7(11)12/h4-5H,8H2,1-3H3,(H,10,12).
What are the key properties of 3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 170.22 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).