4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one

C6H11N3O2 — CID 15790263

IUPAC4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1n[nH]c(=O)n1C
InChIInChI=1S/C6H11N3O2/c1-4(2)11-6-8-7-5(10)9(6)3/h4H,1-3H3,(H,7,10)
InChIKeyGTTKXYOQDSBVHN-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.10
Rot. Bonds2

About 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one

4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one (PubChem CID 15790263) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one
PubChem CID15790263
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1n[nH]c(=O)n1C
InChIInChI=1S/C6H11N3O2/c1-4(2)11-6-8-7-5(10)9(6)3/h4H,1-3H3,(H,7,10)
InChIKeyGTTKXYOQDSBVHN-UHFFFAOYSA-N
XLogP-0.10
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one (CID 15790263) is 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one is CC(C)Oc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one?
The InChIKey is GTTKXYOQDSBVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-4(2)11-6-8-7-5(10)9(6)3/h4H,1-3H3,(H,7,10).
What are the key properties of 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one?
4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one has a molecular weight of 157.17 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-yloxy-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 15790263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).