4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one

C10H17N3O — CID 126953718

IUPAC4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CC2)n(C(C)(C)C)c1=O
InChIInChI=1S/C10H17N3O/c1-10(2,3)13-8(7-5-6-7)11-12(4)9(13)14/h7H,5-6H2,1-4H3
InChIKeyKYFGCXUVJVTUKP-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.21
Rot. Bonds1

About 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one

4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 126953718) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one
PubChem CID126953718
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CC2)n(C(C)(C)C)c1=O
InChIInChI=1S/C10H17N3O/c1-10(2,3)13-8(7-5-6-7)11-12(4)9(13)14/h7H,5-6H2,1-4H3
InChIKeyKYFGCXUVJVTUKP-UHFFFAOYSA-N
XLogP1.21
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one (CID 126953718) is 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CC2)n(C(C)(C)C)c1=O.
What is the InChIKey of 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is KYFGCXUVJVTUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-10(2,3)13-8(7-5-6-7)11-12(4)9(13)14/h7H,5-6H2,1-4H3.
What are the key properties of 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 195.27 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-cyclopropyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).