2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one

C13H23N3O2 — CID 128723209

IUPAC2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1CCC1(O)CCC1
InChIInChI=1S/C13H23N3O2/c1-10-14-16(12(2,3)4)11(17)15(10)9-8-13(18)6-5-7-13/h18H,5-9H2,1-4H3
InChIKeyRRROGIMYXCNGMT-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.41
Rot. Bonds3

About 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one

2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 128723209) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID128723209
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1CCC1(O)CCC1
InChIInChI=1S/C13H23N3O2/c1-10-14-16(12(2,3)4)11(17)15(10)9-8-13(18)6-5-7-13/h18H,5-9H2,1-4H3
InChIKeyRRROGIMYXCNGMT-UHFFFAOYSA-N
XLogP1.41
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-Hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773695
2-(3-Hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773953

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one (CID 128723209) is 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one is Cc1nn(C(C)(C)C)c(=O)n1CCC1(O)CCC1.
What is the InChIKey of 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is RRROGIMYXCNGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10-14-16(12(2,3)4)11(17)15(10)9-8-13(18)6-5-7-13/h18H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one?
2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 253.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(1-hydroxycyclobutyl)ethyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 128723209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).