7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

C8H8Cl2N4 — CID 87085630

IUPAC7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1c(Cl)nc(C)n2nc(CCl)nc12
InChIInChI=1S/C8H8Cl2N4/c1-4-7(10)11-5(2)14-8(4)12-6(3-9)13-14/h3H2,1-2H3
InChIKeyZXWKRJVNEBWFAC-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.13
Rot. Bonds1

About 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 87085630) has the molecular formula C8H8Cl2N4 and a molecular weight of 231.09 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID87085630
Molecular FormulaC8H8Cl2N4
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1c(Cl)nc(C)n2nc(CCl)nc12
InChIInChI=1S/C8H8Cl2N4/c1-4-7(10)11-5(2)14-8(4)12-6(3-9)13-14/h3H2,1-2H3
InChIKeyZXWKRJVNEBWFAC-UHFFFAOYSA-N
XLogP2.13
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (CID 87085630) is 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is Cc1c(Cl)nc(C)n2nc(CCl)nc12.
What is the InChIKey of 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is ZXWKRJVNEBWFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N4/c1-4-7(10)11-5(2)14-8(4)12-6(3-9)13-14/h3H2,1-2H3.
What are the key properties of 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 231.09 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(chloromethyl)-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 87085630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).