4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one

C7H13N3O2 — CID 107410831

IUPAC4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCCCCO
InChIInChI=1S/C7H13N3O2/c11-5-3-1-2-4-10-6-8-9-7(10)12/h6,11H,1-5H2,(H,9,12)
InChIKeyNJXVRADQYLVQRK-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.27
Rot. Bonds5

About 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one

4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410831) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one
PubChem CID107410831
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCCCCO
InChIInChI=1S/C7H13N3O2/c11-5-3-1-2-4-10-6-8-9-7(10)12/h6,11H,1-5H2,(H,9,12)
InChIKeyNJXVRADQYLVQRK-UHFFFAOYSA-N
XLogP-0.27
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Hydroxypentyl)-4-methyl-1,2,4-triazol-3-one
CID 81948480
4-(4-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 106131468
4-(5-hydroxy-2,2-dimethylpentyl)-1H-1,2,4-triazol-5-one
CID 106146244
4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
CID 106159295
4-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410746
4-(5-hydroxypentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410800
4-(1-hydroxypentan-3-yl)-1H-1,2,4-triazol-5-one
CID 107410815
4-(2-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 107410816
4-(3-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 107410817
4-(4-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410827
4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one
CID 107849650

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one (CID 107410831) is 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CCCCCO.
What is the InChIKey of 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is NJXVRADQYLVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c11-5-3-1-2-4-10-6-8-9-7(10)12/h6,11H,1-5H2,(H,9,12).
What are the key properties of 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one?
4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one has a molecular weight of 171.20 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).