4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole

C16H15N5OS — CID 56763403

IUPAC4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C16H15N5OS/c1-10-13(11(2)22-20-10)9-15-19-21-14(17-18-16(21)23-15)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeyDJNVRUQGVIILLH-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.97
Rot. Bonds4

About 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole

4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 56763403) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID56763403
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C16H15N5OS/c1-10-13(11(2)22-20-10)9-15-19-21-14(17-18-16(21)23-15)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeyDJNVRUQGVIILLH-UHFFFAOYSA-N
XLogP2.97
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole (CID 56763403) is 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1Cc1nn2c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DJNVRUQGVIILLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-10-13(11(2)22-20-10)9-15-19-21-14(17-18-16(21)23-15)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole?
4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 325.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 56763403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).