3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

C7H13N3O2 — CID 59296989

IUPAC3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCOCc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C7H13N3O2/c1-5(2)10-6(4-12-3)8-9-7(10)11/h5H,4H2,1-3H3,(H,9,11)
InChIKeyWJUFBKSZXQHQGZ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.30
Rot. Bonds3

About 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 59296989) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID59296989
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCOCc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C7H13N3O2/c1-5(2)10-6(4-12-3)8-9-7(10)11/h5H,4H2,1-3H3,(H,9,11)
InChIKeyWJUFBKSZXQHQGZ-UHFFFAOYSA-N
XLogP0.30
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 59296989) is 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is COCc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is WJUFBKSZXQHQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-5(2)10-6(4-12-3)8-9-7(10)11/h5H,4H2,1-3H3,(H,9,11).
What are the key properties of 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 171.20 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 59296989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).