3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole

C11H13IN4O — CID 166560034

IUPAC3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole
SMILESCn1nc(I)c(Cc2cc(C3CCC3)no2)n1
InChIInChI=1S/C11H13IN4O/c1-16-13-10(11(12)14-16)6-8-5-9(15-17-8)7-3-2-4-7/h5,7H,2-4,6H2,1H3
InChIKeyDODNHQJWLIIPQN-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.27
Rot. Bonds3

About 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole

3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole (PubChem CID 166560034) has the molecular formula C11H13IN4O and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole
PubChem CID166560034
Molecular FormulaC11H13IN4O
Molecular Weight344.16 g/mol
Exact Mass344.01
IUPAC Name3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole
SMILESCn1nc(I)c(Cc2cc(C3CCC3)no2)n1
InChIInChI=1S/C11H13IN4O/c1-16-13-10(11(12)14-16)6-8-5-9(15-17-8)7-3-2-4-7/h5,7H,2-4,6H2,1H3
InChIKeyDODNHQJWLIIPQN-UHFFFAOYSA-N
XLogP2.27
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole?
The IUPAC name of 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole (CID 166560034) is 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole is Cn1nc(I)c(Cc2cc(C3CCC3)no2)n1.
What is the InChIKey of 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole?
The InChIKey is DODNHQJWLIIPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O/c1-16-13-10(11(12)14-16)6-8-5-9(15-17-8)7-3-2-4-7/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole?
3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole has a molecular weight of 344.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-[(5-iodo-2-methyltriazol-4-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 166560034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).