2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

C13H23N3O2 — CID 176773996

IUPAC2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC2CC(O)C2)c(=O)n1C(C)C
InChIInChI=1S/C13H23N3O2/c1-8(2)12-14-15(7-10-5-11(17)6-10)13(18)16(12)9(3)4/h8-11,17H,5-7H2,1-4H3
InChIKeyCRLMQWZNZXRFBV-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.52
Rot. Bonds4

About 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773996) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773996
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(CC2CC(O)C2)c(=O)n1C(C)C
InChIInChI=1S/C13H23N3O2/c1-8(2)12-14-15(7-10-5-11(17)6-10)13(18)16(12)9(3)4/h8-11,17H,5-7H2,1-4H3
InChIKeyCRLMQWZNZXRFBV-UHFFFAOYSA-N
XLogP1.52
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773996) is 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(CC2CC(O)C2)c(=O)n1C(C)C.
What is the InChIKey of 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is CRLMQWZNZXRFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8(2)12-14-15(7-10-5-11(17)6-10)13(18)16(12)9(3)4/h8-11,17H,5-7H2,1-4H3.
What are the key properties of 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 253.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).