3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine

C9H11ClN4 — CID 43144431

IUPAC3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCC(C)(C)c1nnc2cc(Cl)ncn12
InChIInChI=1S/C9H11ClN4/c1-9(2,3)8-13-12-7-4-6(10)11-5-14(7)8/h4-5H,1-3H3
InChIKeyVROUGZXQSCJFOS-UHFFFAOYSA-N
MW210.67 g/mol
LogP2.08
Rot. Bonds

About 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine

3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 43144431) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID43144431
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCC(C)(C)c1nnc2cc(Cl)ncn12
InChIInChI=1S/C9H11ClN4/c1-9(2,3)8-13-12-7-4-6(10)11-5-14(7)8/h4-5H,1-3H3
InChIKeyVROUGZXQSCJFOS-UHFFFAOYSA-N
XLogP2.08
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 43144431) is 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine is CC(C)(C)c1nnc2cc(Cl)ncn12.
What is the InChIKey of 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is VROUGZXQSCJFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c1-9(2,3)8-13-12-7-4-6(10)11-5-14(7)8/h4-5H,1-3H3.
What are the key properties of 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 210.67 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 43144431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).