3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide

C14H15N5OS — CID 22517718

IUPAC3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide
SMILESCc1cccc(C(=O)Nc2nn3c(C(C)C)nnc3s2)c1
InChIInChI=1S/C14H15N5OS/c1-8(2)11-16-17-14-19(11)18-13(21-14)15-12(20)10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H,15,18,20)
InChIKeyXPOXDUVYVDJIPP-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.87
Rot. Bonds3

About 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide

3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide (PubChem CID 22517718) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide.

Molecular Properties

Compound Name3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide
PubChem CID22517718
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide
SMILESCc1cccc(C(=O)Nc2nn3c(C(C)C)nnc3s2)c1
InChIInChI=1S/C14H15N5OS/c1-8(2)11-16-17-14-19(11)18-13(21-14)15-12(20)10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H,15,18,20)
InChIKeyXPOXDUVYVDJIPP-UHFFFAOYSA-N
XLogP2.87
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide?
The IUPAC name of 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide (CID 22517718) is 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide.
What is the SMILES notation for 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide?
The canonical SMILES for 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide is Cc1cccc(C(=O)Nc2nn3c(C(C)C)nnc3s2)c1.
What is the InChIKey of 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide?
The InChIKey is XPOXDUVYVDJIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-8(2)11-16-17-14-19(11)18-13(21-14)15-12(20)10-6-4-5-9(3)7-10/h4-8H,1-3H3,(H,15,18,20).
What are the key properties of 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide?
3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide has a molecular weight of 301.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide is sourced from PubChem (CID 22517718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).