4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium

C17H40N4OY — CID 160856453

IUPAC4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium
SMILESC.C.C.CC(C)N1CCCC1.CCn1c(C(C)C)n[nH]c1=O.[Y]
InChIInChI=1S/C7H13N3O.C7H15N.3CH4.Y/c1-4-10-6(5(2)3)8-9-7(10)11;1-7(2)8-5-3-4-6-8;;;;/h5H,4H2,1-3H3,(H,9,11);7H,3-6H2,1-2H3;3*1H4;
InChIKeySJXPZZLVGKXDQE-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.11
Rot. Bonds3

About 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium

4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium (PubChem CID 160856453) has the molecular formula C17H40N4OY and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium.

Molecular Properties

Compound Name4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium
PubChem CID160856453
Molecular FormulaC17H40N4OY
Molecular Weight405.44 g/mol
Exact Mass405.23
IUPAC Name4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium
SMILESC.C.C.CC(C)N1CCCC1.CCn1c(C(C)C)n[nH]c1=O.[Y]
InChIInChI=1S/C7H13N3O.C7H15N.3CH4.Y/c1-4-10-6(5(2)3)8-9-7(10)11;1-7(2)8-5-3-4-6-8;;;;/h5H,4H2,1-3H3,(H,9,11);7H,3-6H2,1-2H3;3*1H4;
InChIKeySJXPZZLVGKXDQE-UHFFFAOYSA-N
XLogP4.11
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium?
The IUPAC name of 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium (CID 160856453) is 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium.
What is the SMILES notation for 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium?
The canonical SMILES for 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium is C.C.C.CC(C)N1CCCC1.CCn1c(C(C)C)n[nH]c1=O.[Y].
What is the InChIKey of 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium?
The InChIKey is SJXPZZLVGKXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O.C7H15N.3CH4.Y/c1-4-10-6(5(2)3)8-9-7(10)11;1-7(2)8-5-3-4-6-8;;;;/h5H,4H2,1-3H3,(H,9,11);7H,3-6H2,1-2H3;3*1H4;.
What are the key properties of 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium?
4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium has a molecular weight of 405.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-propan-2-yl-1H-1,2,4-triazol-5-one;methane;1-propan-2-ylpyrrolidine;yttrium is sourced from PubChem (CID 160856453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).