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

C8H15N3O — CID 45096453

IUPAC3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(C)C)n[nH]c1=O
InChIInChI=1S/C8H15N3O/c1-4-5-11-7(6(2)3)9-10-8(11)12/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeyQETPBAIQNQAQFA-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.10
Rot. Bonds3

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

3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 45096453) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID45096453
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(C)C)n[nH]c1=O
InChIInChI=1S/C8H15N3O/c1-4-5-11-7(6(2)3)9-10-8(11)12/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeyQETPBAIQNQAQFA-UHFFFAOYSA-N
XLogP1.10
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one (CID 45096453) is 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(C(C)C)n[nH]c1=O.
What is the InChIKey of 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is QETPBAIQNQAQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-4-5-11-7(6(2)3)9-10-8(11)12/h6H,4-5H2,1-3H3,(H,10,12).
What are the key properties of 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one?
3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 169.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 45096453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).