4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one

C16H24N6O2 — CID 71872813

IUPAC4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
SMILESCC(C)c1n[nH]c(C2CN(C(=O)CCCn3ccnc3)CCO2)n1
InChIInChI=1S/C16H24N6O2/c1-12(2)15-18-16(20-19-15)13-10-22(8-9-24-13)14(23)4-3-6-21-7-5-17-11-21/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,18,19,20)
InChIKeyOVQKUJGNSRENKN-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.50
Rot. Bonds6

About 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one

4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one (PubChem CID 71872813) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
PubChem CID71872813
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
SMILESCC(C)c1n[nH]c(C2CN(C(=O)CCCn3ccnc3)CCO2)n1
InChIInChI=1S/C16H24N6O2/c1-12(2)15-18-16(20-19-15)13-10-22(8-9-24-13)14(23)4-3-6-21-7-5-17-11-21/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,18,19,20)
InChIKeyOVQKUJGNSRENKN-UHFFFAOYSA-N
XLogP1.50
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
The IUPAC name of 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one (CID 71872813) is 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one.
What is the SMILES notation for 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
The canonical SMILES for 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one is CC(C)c1n[nH]c(C2CN(C(=O)CCCn3ccnc3)CCO2)n1.
What is the InChIKey of 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
The InChIKey is OVQKUJGNSRENKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-12(2)15-18-16(20-19-15)13-10-22(8-9-24-13)14(23)4-3-6-21-7-5-17-11-21/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,18,19,20).
What are the key properties of 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one has a molecular weight of 332.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one is sourced from PubChem (CID 71872813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).