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

C7H14N3O2+ — CID 163950501

IUPAC5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one
SMILESCn1c(=O)[nH]c(CCCO)[n+]1C
InChIInChI=1S/C7H13N3O2/c1-9-6(4-3-5-11)8-7(12)10(9)2/h11H,3-5H2,1-2H3/p+1
InChIKeyRYWWKXRYAXLSCE-UHFFFAOYSA-O
MW172.21 g/mol
LogP-1.54
Rot. Bonds3

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

5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one (PubChem CID 163950501) has the molecular formula C7H14N3O2+ and a molecular weight of 172.21 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one
PubChem CID163950501
Molecular FormulaC7H14N3O2+
Molecular Weight172.21 g/mol
Exact Mass172.11
IUPAC Name5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one
SMILESCn1c(=O)[nH]c(CCCO)[n+]1C
InChIInChI=1S/C7H13N3O2/c1-9-6(4-3-5-11)8-7(12)10(9)2/h11H,3-5H2,1-2H3/p+1
InChIKeyRYWWKXRYAXLSCE-UHFFFAOYSA-O
XLogP-1.54
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-Hydroxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965943
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-ethyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136965981
5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136966033
5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 137002953
5-(1-hydroxybutan-2-yl)-2-methyl-4H-1,2,4-triazol-3-one
CID 145227115

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one?
The IUPAC name of 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one (CID 163950501) is 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one?
The canonical SMILES for 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one is Cn1c(=O)[nH]c(CCCO)[n+]1C.
What is the InChIKey of 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one?
The InChIKey is RYWWKXRYAXLSCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N3O2/c1-9-6(4-3-5-11)8-7(12)10(9)2/h11H,3-5H2,1-2H3/p+1.
What are the key properties of 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one?
5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one has a molecular weight of 172.21 g/mol, XLogP of -1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one is sourced from PubChem (CID 163950501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).