3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H15ClN4S — CID 4973771

IUPAC3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1nnc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C14H15ClN4S/c1-14(2,3)12-16-17-13-19(12)18-11(20-13)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3
InChIKeyNUPINYUSVCQRLG-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.73
Rot. Bonds2

About 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4973771) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4973771
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1nnc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C14H15ClN4S/c1-14(2,3)12-16-17-13-19(12)18-11(20-13)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3
InChIKeyNUPINYUSVCQRLG-UHFFFAOYSA-N
XLogP3.73
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 6-(4-chlorophenyl)-3-phenyl-
CID 661784
3-(2-Chlorophenyl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 972298
3-Benzyl-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850594
3-(4-Chlorophenyl)-6-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662911
3-(2,4-Dichlorophenyl)-6-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665756
3-(3-Chlorophenyl)-6-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662575
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 6-(4-chlorophenyl)-3-(phenylmethyl)-
CID 850599
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-((4-chlorophenyl)methyl)-6-phenyl-
CID 1235404
6-(4-Chlorophenyl)-3-(2-methylbenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850292
6-(2-Chloro-6-fluorobenzyl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4328221
3,6-Bis(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2806501
3,6-Bis(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662415

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4973771) is 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1nnc2sc(Cc3ccc(Cl)cc3)nn12.
What is the InChIKey of 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NUPINYUSVCQRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c1-14(2,3)12-16-17-13-19(12)18-11(20-13)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 306.82 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4973771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).