2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one

C9H17N3O2 — CID 103867970

IUPAC2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCCCCCO)c1=O
InChIInChI=1S/C9H17N3O2/c1-11-8-10-12(9(11)14)6-4-2-3-5-7-13/h8,13H,2-7H2,1H3
InChIKeyNMXYLVUXPXCCBU-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.13
Rot. Bonds6

About 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one

2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 103867970) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID103867970
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCCCCCO)c1=O
InChIInChI=1S/C9H17N3O2/c1-11-8-10-12(9(11)14)6-4-2-3-5-7-13/h8,13H,2-7H2,1H3
InChIKeyNMXYLVUXPXCCBU-UHFFFAOYSA-N
XLogP0.13
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxybutyl)-4-methyl-1,2,4-triazol-3-one
CID 81948204
2-(5-Hydroxypentyl)-4-methyl-1,2,4-triazol-3-one
CID 81948480
2-(5-Hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
CID 81948652
2-(2-Hydroxypentyl)-4-methyl-1,2,4-triazol-3-one
CID 81948782
2-(4-Hydroxypentyl)-4-methyl-1,2,4-triazol-3-one
CID 81948889
2-(4-Hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one
CID 106802597
4-(6-hydroxyhexyl)-1H-1,2,4-triazol-5-one
CID 107849650

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one (CID 103867970) is 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CCCCCCO)c1=O.
What is the InChIKey of 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is NMXYLVUXPXCCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-11-8-10-12(9(11)14)6-4-2-3-5-7-13/h8,13H,2-7H2,1H3.
What are the key properties of 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one?
2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyhexyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 103867970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).