3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one

C7H11N3O2 — CID 136965366

IUPAC3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC1(c2n[nH]c(=O)[nH]2)CCC1
InChIInChI=1S/C7H11N3O2/c1-12-7(3-2-4-7)5-8-6(11)10-9-5/h2-4H2,1H3,(H2,8,9,10,11)
InChIKeyBMIBSWXOEPLRPM-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.12
Rot. Bonds2

About 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136965366) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136965366
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC1(c2n[nH]c(=O)[nH]2)CCC1
InChIInChI=1S/C7H11N3O2/c1-12-7(3-2-4-7)5-8-6(11)10-9-5/h2-4H2,1H3,(H2,8,9,10,11)
InChIKeyBMIBSWXOEPLRPM-UHFFFAOYSA-N
XLogP0.12
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxypropan-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 136279381
3-(2-Methyloxolan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136298077
3-(1-Methoxycyclopentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136773867
3-(1-Methoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965365
3-(2-Ethoxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965375
3-(2-Methoxybutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017879
3-(3-Methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017880
3-(2-Ethoxybutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017887
3-(3-Ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017890

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136965366) is 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one is COC1(c2n[nH]c(=O)[nH]2)CCC1.
What is the InChIKey of 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BMIBSWXOEPLRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-12-7(3-2-4-7)5-8-6(11)10-9-5/h2-4H2,1H3,(H2,8,9,10,11).
What are the key properties of 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 169.18 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136965366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).