5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole

C8H9ClN4O — CID 130549137

IUPAC5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole
SMILESCC(C)n1cc(-c2cc(Cl)on2)nn1
InChIInChI=1S/C8H9ClN4O/c1-5(2)13-4-7(10-12-13)6-3-8(9)14-11-6/h3-5H,1-2H3
InChIKeyNVCDEIABTHCDOU-UHFFFAOYSA-N
MW212.64 g/mol
LogP2.17
Rot. Bonds2

About 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole

5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole (PubChem CID 130549137) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole
PubChem CID130549137
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole
SMILESCC(C)n1cc(-c2cc(Cl)on2)nn1
InChIInChI=1S/C8H9ClN4O/c1-5(2)13-4-7(10-12-13)6-3-8(9)14-11-6/h3-5H,1-2H3
InChIKeyNVCDEIABTHCDOU-UHFFFAOYSA-N
XLogP2.17
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole?
The IUPAC name of 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole (CID 130549137) is 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole.
What is the SMILES notation for 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole?
The canonical SMILES for 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole is CC(C)n1cc(-c2cc(Cl)on2)nn1.
What is the InChIKey of 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole?
The InChIKey is NVCDEIABTHCDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c1-5(2)13-4-7(10-12-13)6-3-8(9)14-11-6/h3-5H,1-2H3.
What are the key properties of 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole?
5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole has a molecular weight of 212.64 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1-propan-2-yltriazol-4-yl)-1,2-oxazole is sourced from PubChem (CID 130549137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).