3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole

C18H27N6O+ — CID 135216985

IUPAC3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole
SMILESCC(C)c1c[nH+]n(C(C)(C)c2cc(C(C)(C)c3cncn3C)no2)n1
InChIInChI=1S/C18H26N6O/c1-12(2)13-9-20-24(21-13)18(5,6)16-8-14(22-25-16)17(3,4)15-10-19-11-23(15)7/h8-12H,1-7H3/p+1
InChIKeyGFPLOFYAPJHDKC-UHFFFAOYSA-O
MW343.46 g/mol
LogP2.65
Rot. Bonds5

About 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole

3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole (PubChem CID 135216985) has the molecular formula C18H27N6O+ and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole
PubChem CID135216985
Molecular FormulaC18H27N6O+
Molecular Weight343.46 g/mol
Exact Mass343.22
IUPAC Name3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole
SMILESCC(C)c1c[nH+]n(C(C)(C)c2cc(C(C)(C)c3cncn3C)no2)n1
InChIInChI=1S/C18H26N6O/c1-12(2)13-9-20-24(21-13)18(5,6)16-8-14(22-25-16)17(3,4)15-10-19-11-23(15)7/h8-12H,1-7H3/p+1
InChIKeyGFPLOFYAPJHDKC-UHFFFAOYSA-O
XLogP2.65
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole?
The IUPAC name of 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole (CID 135216985) is 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole?
The canonical SMILES for 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole is CC(C)c1c[nH+]n(C(C)(C)c2cc(C(C)(C)c3cncn3C)no2)n1.
What is the InChIKey of 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole?
The InChIKey is GFPLOFYAPJHDKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N6O/c1-12(2)13-9-20-24(21-13)18(5,6)16-8-14(22-25-16)17(3,4)15-10-19-11-23(15)7/h8-12H,1-7H3/p+1.
What are the key properties of 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole?
3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole has a molecular weight of 343.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylimidazol-4-yl)propan-2-yl]-5-[2-(4-propan-2-yltriazol-1-ium-2-yl)propan-2-yl]-1,2-oxazole is sourced from PubChem (CID 135216985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).