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

C11H11ClN6S — CID 65209847

IUPAC4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole
SMILESCC(C)(C)c1nnsc1-c1nnc2cc(Cl)ncn12
InChIInChI=1S/C11H11ClN6S/c1-11(2,3)9-8(19-17-15-9)10-16-14-7-4-6(12)13-5-18(7)10/h4-5H,1-3H3
InChIKeyPWMFDYIYLAWEDK-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.59
Rot. Bonds1

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

4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole (PubChem CID 65209847) has the molecular formula C11H11ClN6S and a molecular weight of 294.77 g/mol. Its IUPAC name is 4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole.

Molecular Properties

Compound Name4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole
PubChem CID65209847
Molecular FormulaC11H11ClN6S
Molecular Weight294.77 g/mol
Exact Mass294.05
IUPAC Name4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole
SMILESCC(C)(C)c1nnsc1-c1nnc2cc(Cl)ncn12
InChIInChI=1S/C11H11ClN6S/c1-11(2,3)9-8(19-17-15-9)10-16-14-7-4-6(12)13-5-18(7)10/h4-5H,1-3H3
InChIKeyPWMFDYIYLAWEDK-UHFFFAOYSA-N
XLogP2.59
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.59
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-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole?
The IUPAC name of 4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole (CID 65209847) is 4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole.
What is the SMILES notation for 4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole?
The canonical SMILES for 4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole is CC(C)(C)c1nnsc1-c1nnc2cc(Cl)ncn12.
What is the InChIKey of 4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole?
The InChIKey is PWMFDYIYLAWEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6S/c1-11(2,3)9-8(19-17-15-9)10-16-14-7-4-6(12)13-5-18(7)10/h4-5H,1-3H3.
What are the key properties of 4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole?
4-tert-butyl-5-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole has a molecular weight of 294.77 g/mol, XLogP of 2.59, 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-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiadiazole is sourced from PubChem (CID 65209847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).