6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H18N4S — CID 11673134

IUPAC6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCC(CCC)c1nn2c(C)nnc2s1
InChIInChI=1S/C11H18N4S/c1-4-6-9(7-5-2)10-14-15-8(3)12-13-11(15)16-10/h9H,4-7H2,1-3H3
InChIKeyYKVYRZQKMJGQFR-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.18
Rot. Bonds5

About 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11673134) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11673134
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCC(CCC)c1nn2c(C)nnc2s1
InChIInChI=1S/C11H18N4S/c1-4-6-9(7-5-2)10-14-15-8(3)12-13-11(15)16-10/h9H,4-7H2,1-3H3
InChIKeyYKVYRZQKMJGQFR-UHFFFAOYSA-N
XLogP3.18
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11609698
3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 130168016
2-methyl-1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114352031
4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentan-1-amine
CID 114352158
6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352121
2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-1-amine
CID 114353751
(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanamine
CID 28812162
5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentan-2-amine
CID 114352120
N,N-diethyl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384844
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 28812164
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
CID 110401028
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114353290

Frequently Asked Questions

What is the IUPAC name of 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11673134) is 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCC(CCC)c1nn2c(C)nnc2s1.
What is the InChIKey of 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YKVYRZQKMJGQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-4-6-9(7-5-2)10-14-15-8(3)12-13-11(15)16-10/h9H,4-7H2,1-3H3.
What are the key properties of 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 238.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11673134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).