3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole

C9H11ClN4O — CID 81174134

IUPAC3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole
SMILESCC(C)c1nnc(Cl)n1Cc1ccon1
InChIInChI=1S/C9H11ClN4O/c1-6(2)8-11-12-9(10)14(8)5-7-3-4-15-13-7/h3-4,6H,5H2,1-2H3
InChIKeyVUQWVAOHYRTALH-UHFFFAOYSA-N
MW226.67 g/mol
LogP2.09
Rot. Bonds3

About 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole

3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole (PubChem CID 81174134) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole
PubChem CID81174134
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole
SMILESCC(C)c1nnc(Cl)n1Cc1ccon1
InChIInChI=1S/C9H11ClN4O/c1-6(2)8-11-12-9(10)14(8)5-7-3-4-15-13-7/h3-4,6H,5H2,1-2H3
InChIKeyVUQWVAOHYRTALH-UHFFFAOYSA-N
XLogP2.09
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole?
The IUPAC name of 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole (CID 81174134) is 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole is CC(C)c1nnc(Cl)n1Cc1ccon1.
What is the InChIKey of 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole?
The InChIKey is VUQWVAOHYRTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c1-6(2)8-11-12-9(10)14(8)5-7-3-4-15-13-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole?
3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole has a molecular weight of 226.67 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 81174134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).