4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole

C12H13ClN6S — CID 65426115

IUPAC4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole
SMILESCc1nc(Cl)cc2nnc(-c3snnc3C(C)(C)C)n12
InChIInChI=1S/C12H13ClN6S/c1-6-14-7(13)5-8-15-17-11(19(6)8)9-10(12(2,3)4)16-18-20-9/h5H,1-4H3
InChIKeyBHIZKGLBIUPKRI-UHFFFAOYSA-N
MW308.80 g/mol
LogP2.90
Rot. Bonds1

About 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole

4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole (PubChem CID 65426115) has the molecular formula C12H13ClN6S and a molecular weight of 308.80 g/mol. Its IUPAC name is 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole.

Molecular Properties

Compound Name4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole
PubChem CID65426115
Molecular FormulaC12H13ClN6S
Molecular Weight308.80 g/mol
Exact Mass308.06
IUPAC Name4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole
SMILESCc1nc(Cl)cc2nnc(-c3snnc3C(C)(C)C)n12
InChIInChI=1S/C12H13ClN6S/c1-6-14-7(13)5-8-15-17-11(19(6)8)9-10(12(2,3)4)16-18-20-9/h5H,1-4H3
InChIKeyBHIZKGLBIUPKRI-UHFFFAOYSA-N
XLogP2.90
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole?
The IUPAC name of 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole (CID 65426115) is 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole.
What is the SMILES notation for 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole?
The canonical SMILES for 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole is Cc1nc(Cl)cc2nnc(-c3snnc3C(C)(C)C)n12.
What is the InChIKey of 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole?
The InChIKey is BHIZKGLBIUPKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6S/c1-6-14-7(13)5-8-15-17-11(19(6)8)9-10(12(2,3)4)16-18-20-9/h5H,1-4H3.
What are the key properties of 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole?
4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole has a molecular weight of 308.80 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole is sourced from PubChem (CID 65426115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).