4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate

C16H32N6O4 — CID 139070178

IUPAC4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate
SMILESCC(C)c1n[nH]c(=O)n1CCCCCCn1c(C(C)C)n[nH]c1=O.O.O
InChIInChI=1S/C16H28N6O2.2H2O/c1-11(2)13-17-19-15(23)21(13)9-7-5-6-8-10-22-14(12(3)4)18-20-16(22)24;;/h11-12H,5-10H2,1-4H3,(H,19,23)(H,20,24);2*1H2
InChIKeyMCTOGCIQCRJPKR-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.31
Rot. Bonds9

About 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate

4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate (PubChem CID 139070178) has the molecular formula C16H32N6O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate.

Molecular Properties

Compound Name4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate
PubChem CID139070178
Molecular FormulaC16H32N6O4
Molecular Weight372.47 g/mol
Exact Mass372.25
IUPAC Name4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate
SMILESCC(C)c1n[nH]c(=O)n1CCCCCCn1c(C(C)C)n[nH]c1=O.O.O
InChIInChI=1S/C16H28N6O2.2H2O/c1-11(2)13-17-19-15(23)21(13)9-7-5-6-8-10-22-14(12(3)4)18-20-16(22)24;;/h11-12H,5-10H2,1-4H3,(H,19,23)(H,20,24);2*1H2
InChIKeyMCTOGCIQCRJPKR-UHFFFAOYSA-N
XLogP0.31
TPSA164.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate?
The IUPAC name of 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate (CID 139070178) is 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate.
What is the SMILES notation for 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate?
The canonical SMILES for 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate is CC(C)c1n[nH]c(=O)n1CCCCCCn1c(C(C)C)n[nH]c1=O.O.O.
What is the InChIKey of 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate?
The InChIKey is MCTOGCIQCRJPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2.2H2O/c1-11(2)13-17-19-15(23)21(13)9-7-5-6-8-10-22-14(12(3)4)18-20-16(22)24;;/h11-12H,5-10H2,1-4H3,(H,19,23)(H,20,24);2*1H2.
What are the key properties of 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate?
4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate has a molecular weight of 372.47 g/mol, XLogP of 0.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-4-yl)hexyl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;dihydrate is sourced from PubChem (CID 139070178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).