3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine

C12H13ClN4 — CID 61366140

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1cc2nnc(C3CC4CCC3C4)n2cn1
InChIInChI=1S/C12H13ClN4/c13-10-5-11-15-16-12(17(11)6-14-10)9-4-7-1-2-8(9)3-7/h5-9H,1-4H2
InChIKeyYCDXAKSYYRKWHQ-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.68
Rot. Bonds1

About 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine

3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 61366140) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID61366140
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1cc2nnc(C3CC4CCC3C4)n2cn1
InChIInChI=1S/C12H13ClN4/c13-10-5-11-15-16-12(17(11)6-14-10)9-4-7-1-2-8(9)3-7/h5-9H,1-4H2
InChIKeyYCDXAKSYYRKWHQ-UHFFFAOYSA-N
XLogP2.68
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 61366140) is 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine is Clc1cc2nnc(C3CC4CCC3C4)n2cn1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is YCDXAKSYYRKWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-10-5-11-15-16-12(17(11)6-14-10)9-4-7-1-2-8(9)3-7/h5-9H,1-4H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 248.72 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 61366140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).