4-propan-2-yl-1H-1,2,4-triazol-5-one

C5H9N3O — CID 23570752

IUPAC4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1cn[nH]c1=O
InChIInChI=1S/C5H9N3O/c1-4(2)8-3-6-7-5(8)9/h3-4H,1-2H3,(H,7,9)
InChIKeyHBDHPSKSXDZHAG-UHFFFAOYSA-N
MW127.15 g/mol
LogP0.15
Rot. Bonds1

About 4-propan-2-yl-1H-1,2,4-triazol-5-one

4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 23570752) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID23570752
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1cn[nH]c1=O
InChIInChI=1S/C5H9N3O/c1-4(2)8-3-6-7-5(8)9/h3-4H,1-2H3,(H,7,9)
InChIKeyHBDHPSKSXDZHAG-UHFFFAOYSA-N
XLogP0.15
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 23570752) is 4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1cn[nH]c1=O.
What is the InChIKey of 4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HBDHPSKSXDZHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c1-4(2)8-3-6-7-5(8)9/h3-4H,1-2H3,(H,7,9).
What are the key properties of 4-propan-2-yl-1H-1,2,4-triazol-5-one?
4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 127.15 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 23570752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).