2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one

C9H17N3O2 — CID 106802597

IUPAC2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCC(O)CCCn1ncn(C)c1=O
InChIInChI=1S/C9H17N3O2/c1-3-8(13)5-4-6-12-9(14)11(2)7-10-12/h7-8,13H,3-6H2,1-2H3
InChIKeyXUWWHOIAMHWUTO-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.13
Rot. Bonds5

About 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one

2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 106802597) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID106802597
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCC(O)CCCn1ncn(C)c1=O
InChIInChI=1S/C9H17N3O2/c1-3-8(13)5-4-6-12-9(14)11(2)7-10-12/h7-8,13H,3-6H2,1-2H3
InChIKeyXUWWHOIAMHWUTO-UHFFFAOYSA-N
XLogP0.13
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one (CID 106802597) is 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one is CCC(O)CCCn1ncn(C)c1=O.
What is the InChIKey of 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is XUWWHOIAMHWUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-3-8(13)5-4-6-12-9(14)11(2)7-10-12/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one?
2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 106802597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).