3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H19ClN4S — CID 11609698

IUPAC3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCC(CCC)c1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C16H19ClN4S/c1-3-5-12(6-4-2)15-20-21-14(18-19-16(21)22-15)11-7-9-13(17)10-8-11/h7-10,12H,3-6H2,1-2H3
InChIKeyDCFRUZCUUPGFML-UHFFFAOYSA-N
MW334.88 g/mol
LogP5.19
Rot. Bonds6

About 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11609698) has the molecular formula C16H19ClN4S and a molecular weight of 334.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11609698
Molecular FormulaC16H19ClN4S
Molecular Weight334.88 g/mol
Exact Mass334.10
IUPAC Name3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCC(CCC)c1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C16H19ClN4S/c1-3-5-12(6-4-2)15-20-21-14(18-19-16(21)22-15)11-7-9-13(17)10-8-11/h7-10,12H,3-6H2,1-2H3
InChIKeyDCFRUZCUUPGFML-UHFFFAOYSA-N
XLogP5.19
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.88
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-heptan-4-yl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11673134
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114353290
4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
CID 82484120
3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51043559
4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 53369307
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
CID 114352689
3-(4-methoxyphenyl)-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841812
N-ethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114356358
1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 82044608
3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163895
N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40964761

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11609698) is 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCC(CCC)c1nn2c(-c3ccc(Cl)cc3)nnc2s1.
What is the InChIKey of 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DCFRUZCUUPGFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4S/c1-3-5-12(6-4-2)15-20-21-14(18-19-16(21)22-15)11-7-9-13(17)10-8-11/h7-10,12H,3-6H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 334.88 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11609698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).