4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one

C9H17N3O — CID 139501855

IUPAC4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCC(C)n1c(C(C)C)n[nH]c1=O
InChIInChI=1S/C9H17N3O/c1-5-7(4)12-8(6(2)3)10-11-9(12)13/h6-7H,5H2,1-4H3,(H,11,13)
InChIKeySLFXKMOGSZVZJS-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.67
Rot. Bonds3

About 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one

4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 139501855) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID139501855
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCC(C)n1c(C(C)C)n[nH]c1=O
InChIInChI=1S/C9H17N3O/c1-5-7(4)12-8(6(2)3)10-11-9(12)13/h6-7H,5H2,1-4H3,(H,11,13)
InChIKeySLFXKMOGSZVZJS-UHFFFAOYSA-N
XLogP1.67
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one (CID 139501855) is 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one is CCC(C)n1c(C(C)C)n[nH]c1=O.
What is the InChIKey of 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is SLFXKMOGSZVZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-5-7(4)12-8(6(2)3)10-11-9(12)13/h6-7H,5H2,1-4H3,(H,11,13).
What are the key properties of 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one?
4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 183.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139501855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).