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

C9H11ClN4O — CID 63389394

IUPAC5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole
SMILESCCc1nnc(Cl)n1Cc1cc(C)no1
InChIInChI=1S/C9H11ClN4O/c1-3-8-11-12-9(10)14(8)5-7-4-6(2)13-15-7/h4H,3,5H2,1-2H3
InChIKeyXGIVOCPEMLNRRP-UHFFFAOYSA-N
MW226.67 g/mol
LogP1.84
Rot. Bonds3

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

5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole (PubChem CID 63389394) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole
PubChem CID63389394
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole
SMILESCCc1nnc(Cl)n1Cc1cc(C)no1
InChIInChI=1S/C9H11ClN4O/c1-3-8-11-12-9(10)14(8)5-7-4-6(2)13-15-7/h4H,3,5H2,1-2H3
InChIKeyXGIVOCPEMLNRRP-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole (CID 63389394) is 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole is CCc1nnc(Cl)n1Cc1cc(C)no1.
What is the InChIKey of 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole?
The InChIKey is XGIVOCPEMLNRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c1-3-8-11-12-9(10)14(8)5-7-4-6(2)13-15-7/h4H,3,5H2,1-2H3.
What are the key properties of 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole?
5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole has a molecular weight of 226.67 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 63389394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).