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

C17H26N6O2 — CID 71872862

IUPAC4-(2-methylimidazol-1-yl)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCOC(c2nc(C(C)C)n[nH]2)C1
InChIInChI=1S/C17H26N6O2/c1-12(2)16-19-17(21-20-16)14-11-23(9-10-25-14)15(24)5-4-7-22-8-6-18-13(22)3/h6,8,12,14H,4-5,7,9-11H2,1-3H3,(H,19,20,21)
InChIKeyHJEQTEPIYHQENW-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.81
Rot. Bonds6

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

4-(2-methylimidazol-1-yl)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one (PubChem CID 71872862) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-(2-methylimidazol-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-(2-methylimidazol-1-yl)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
PubChem CID71872862
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name4-(2-methylimidazol-1-yl)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCOC(c2nc(C(C)C)n[nH]2)C1
InChIInChI=1S/C17H26N6O2/c1-12(2)16-19-17(21-20-16)14-11-23(9-10-25-14)15(24)5-4-7-22-8-6-18-13(22)3/h6,8,12,14H,4-5,7,9-11H2,1-3H3,(H,19,20,21)
InChIKeyHJEQTEPIYHQENW-UHFFFAOYSA-N
XLogP1.81
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-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-(2-methylimidazol-1-yl)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one (CID 71872862) is 4-(2-methylimidazol-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-(2-methylimidazol-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-(2-methylimidazol-1-yl)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one is Cc1nccn1CCCC(=O)N1CCOC(c2nc(C(C)C)n[nH]2)C1.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
The InChIKey is HJEQTEPIYHQENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-12(2)16-19-17(21-20-16)14-11-23(9-10-25-14)15(24)5-4-7-22-8-6-18-13(22)3/h6,8,12,14H,4-5,7,9-11H2,1-3H3,(H,19,20,21).
What are the key properties of 4-(2-methylimidazol-1-yl)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one?
4-(2-methylimidazol-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 346.44 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-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 71872862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).