2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one

C9H17N3O — CID 168922454

IUPAC2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one
SMILESCCn1nc(C(C)C)n(CC)c1=O
InChIInChI=1S/C9H17N3O/c1-5-11-8(7(3)4)10-12(6-2)9(11)13/h7H,5-6H2,1-4H3
InChIKeySJFMLTZDGCMCFK-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.21
Rot. Bonds3

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

2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 168922454) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one
PubChem CID168922454
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one
SMILESCCn1nc(C(C)C)n(CC)c1=O
InChIInChI=1S/C9H17N3O/c1-5-11-8(7(3)4)10-12(6-2)9(11)13/h7H,5-6H2,1-4H3
InChIKeySJFMLTZDGCMCFK-UHFFFAOYSA-N
XLogP1.21
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one (CID 168922454) is 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one is CCn1nc(C(C)C)n(CC)c1=O.
What is the InChIKey of 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is SJFMLTZDGCMCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-5-11-8(7(3)4)10-12(6-2)9(11)13/h7H,5-6H2,1-4H3.
What are the key properties of 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one?
2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-5-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 168922454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).