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

C8H15N3O2 — CID 136966033

IUPAC5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(CCCO)[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-6(2)11-8(13)9-7(10-11)4-3-5-12/h6,12H,3-5H2,1-2H3,(H,9,10,13)
InChIKeyVFNXMFVYPLQWBI-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.08
Rot. Bonds4

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

5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 136966033) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
PubChem CID136966033
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(CCCO)[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-6(2)11-8(13)9-7(10-11)4-3-5-12/h6,12H,3-5H2,1-2H3,(H,9,10,13)
InChIKeyVFNXMFVYPLQWBI-UHFFFAOYSA-N
XLogP0.08
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one
CID 163950501
5-(2-hydroxyethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965944
2-ethyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136965958
5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965959
2-cyclopropyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136965974
2-ethyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136965981
5-(2-hydroxyethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965982
2-cyclopropyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136966021
2-cyclobutyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136966022
2-cyclobutyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136982052
2-cyclopentyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136982053
3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982062

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one (CID 136966033) is 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one is CC(C)n1nc(CCCO)[nH]c1=O.
What is the InChIKey of 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is VFNXMFVYPLQWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-6(2)11-8(13)9-7(10-11)4-3-5-12/h6,12H,3-5H2,1-2H3,(H,9,10,13).
What are the key properties of 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 185.23 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136966033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).