4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one

C11H19N3O — CID 126953652

IUPAC4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1C(C)(C)C
InChIInChI=1S/C11H19N3O/c1-8-12-13(7-9-5-6-9)10(15)14(8)11(2,3)4/h9H,5-7H2,1-4H3
InChIKeyOBKLLDAGVQNKFZ-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.52
Rot. Bonds2

About 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one

4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 126953652) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID126953652
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1C(C)(C)C
InChIInChI=1S/C11H19N3O/c1-8-12-13(7-9-5-6-9)10(15)14(8)11(2,3)4/h9H,5-7H2,1-4H3
InChIKeyOBKLLDAGVQNKFZ-UHFFFAOYSA-N
XLogP1.52
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one (CID 126953652) is 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is OBKLLDAGVQNKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-8-12-13(7-9-5-6-9)10(15)14(8)11(2,3)4/h9H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).