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

C6H11N3O2 — CID 136965959

IUPAC5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CCCO)[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-9-6(11)7-5(8-9)3-2-4-10/h10H,2-4H2,1H3,(H,7,8,11)
InChIKeyXRIYKBJMNSYMGH-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.97
Rot. Bonds3

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

5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 136965959) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID136965959
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CCCO)[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-9-6(11)7-5(8-9)3-2-4-10/h10H,2-4H2,1H3,(H,7,8,11)
InChIKeyXRIYKBJMNSYMGH-UHFFFAOYSA-N
XLogP-0.97
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 136965959) is 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CCCO)[nH]c1=O.
What is the InChIKey of 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is XRIYKBJMNSYMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-9-6(11)7-5(8-9)3-2-4-10/h10H,2-4H2,1H3,(H,7,8,11).
What are the key properties of 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 157.17 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136965959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).