4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one

C8H15N3O2 — CID 107849650

IUPAC4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCCCCCO
InChIInChI=1S/C8H15N3O2/c12-6-4-2-1-3-5-11-7-9-10-8(11)13/h7,12H,1-6H2,(H,10,13)
InChIKeyPMFVZPRUMNKTMZ-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.12
Rot. Bonds6

About 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one

4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one (PubChem CID 107849650) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one
PubChem CID107849650
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCCCCCO
InChIInChI=1S/C8H15N3O2/c12-6-4-2-1-3-5-11-7-9-10-8(11)13/h7,12H,1-6H2,(H,10,13)
InChIKeyPMFVZPRUMNKTMZ-UHFFFAOYSA-N
XLogP0.12
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.12
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-(6-Hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
CID 103867970
4-[2-(2-hydroxyethyl)pentyl]-1H-1,2,4-triazol-5-one
CID 106116968
4-(4-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 106131468
4-(5-hydroxy-4-methylpentyl)-1H-1,2,4-triazol-5-one
CID 106159295
4-(4-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one
CID 107410752
4-(2-hydroxycyclohexyl)-1H-1,2,4-triazol-5-one
CID 107410759
4-(5-hydroxypentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410800
4-(2-ethyl-4-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410801
4-[[1-(hydroxymethyl)cyclopentyl]methyl]-1H-1,2,4-triazol-5-one
CID 107410803
4-(2-hydroxycycloheptyl)-1H-1,2,4-triazol-5-one
CID 107410810
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

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one (CID 107849650) is 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CCCCCCO.
What is the InChIKey of 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one?
The InChIKey is PMFVZPRUMNKTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c12-6-4-2-1-3-5-11-7-9-10-8(11)13/h7,12H,1-6H2,(H,10,13).
What are the key properties of 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one?
4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107849650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).