6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H16N4S — CID 56869406

IUPAC6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(Cc3ccc(C)cc3)nn12
InChIInChI=1S/C14H16N4S/c1-3-4-12-15-16-14-18(12)17-13(19-14)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyPWZLBWSLGCDVKY-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.04
Rot. Bonds4

About 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56869406) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56869406
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(Cc3ccc(C)cc3)nn12
InChIInChI=1S/C14H16N4S/c1-3-4-12-15-16-14-18(12)17-13(19-14)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyPWZLBWSLGCDVKY-UHFFFAOYSA-N
XLogP3.04
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56869406) is 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1nnc2sc(Cc3ccc(C)cc3)nn12.
What is the InChIKey of 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PWZLBWSLGCDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-3-4-12-15-16-14-18(12)17-13(19-14)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 272.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56869406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).