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

C7H14N4O — CID 81480481

IUPAC3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(C)(C)N)n[nH]c1=O
InChIInChI=1S/C7H14N4O/c1-4-11-5(7(2,3)8)9-10-6(11)12/h4,8H2,1-3H3,(H,10,12)
InChIKeyFHCGEIAFAKELJI-UHFFFAOYSA-N
MW170.22 g/mol
LogP-0.21
Rot. Bonds2

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

3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 81480481) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID81480481
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C(C)(C)N)n[nH]c1=O
InChIInChI=1S/C7H14N4O/c1-4-11-5(7(2,3)8)9-10-6(11)12/h4,8H2,1-3H3,(H,10,12)
InChIKeyFHCGEIAFAKELJI-UHFFFAOYSA-N
XLogP-0.21
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 ≤ 5-0.21
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-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one (CID 81480481) is 3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(C(C)(C)N)n[nH]c1=O.
What is the InChIKey of 3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is FHCGEIAFAKELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-4-11-5(7(2,3)8)9-10-6(11)12/h4,8H2,1-3H3,(H,10,12).
What are the key properties of 3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-aminopropan-2-yl)-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 170.22 g/mol, XLogP of -0.21, 2 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).