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

C7H13N3O2 — CID 136965369

IUPAC3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC(c1n[nH]c(=O)[nH]1)C(C)C
InChIInChI=1S/C7H13N3O2/c1-4(2)5(12-3)6-8-7(11)10-9-6/h4-5H,1-3H3,(H2,8,9,10,11)
InChIKeyYAXPIXGKLVDYIS-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.44
Rot. Bonds3

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

3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136965369) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136965369
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOC(c1n[nH]c(=O)[nH]1)C(C)C
InChIInChI=1S/C7H13N3O2/c1-4(2)5(12-3)6-8-7(11)10-9-6/h4-5H,1-3H3,(H2,8,9,10,11)
InChIKeyYAXPIXGKLVDYIS-UHFFFAOYSA-N
XLogP0.44
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136965369) is 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one is COC(c1n[nH]c(=O)[nH]1)C(C)C.
What is the InChIKey of 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is YAXPIXGKLVDYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-4(2)5(12-3)6-8-7(11)10-9-6/h4-5H,1-3H3,(H2,8,9,10,11).
What are the key properties of 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 171.20 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136965369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).