7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C7H6Cl2N4 — CID 13019083

IUPAC7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(Cl)n2nc(CCl)nc2n1
InChIInChI=1S/C7H6Cl2N4/c1-4-2-5(9)13-7(10-4)11-6(3-8)12-13/h2H,3H2,1H3
InChIKeyZVOYKKFXDAPPRX-UHFFFAOYSA-N
MW217.06 g/mol
LogP1.82
Rot. Bonds1

About 7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 13019083) has the molecular formula C7H6Cl2N4 and a molecular weight of 217.06 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID13019083
Molecular FormulaC7H6Cl2N4
Molecular Weight217.06 g/mol
Exact Mass216.00
IUPAC Name7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(Cl)n2nc(CCl)nc2n1
InChIInChI=1S/C7H6Cl2N4/c1-4-2-5(9)13-7(10-4)11-6(3-8)12-13/h2H,3H2,1H3
InChIKeyZVOYKKFXDAPPRX-UHFFFAOYSA-N
XLogP1.82
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 51.82
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-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 13019083) is 7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(Cl)n2nc(CCl)nc2n1.
What is the InChIKey of 7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZVOYKKFXDAPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N4/c1-4-2-5(9)13-7(10-4)11-6(3-8)12-13/h2H,3H2,1H3.
What are the key properties of 7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-chloro-2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 217.06 g/mol, XLogP of 1.82, 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-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 13019083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).