7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

C13H9Cl3N4 — CID 65425914

IUPAC7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(Cc3ccc(Cl)c(Cl)c3)n12
InChIInChI=1S/C13H9Cl3N4/c1-7-17-11(16)6-13-19-18-12(20(7)13)5-8-2-3-9(14)10(15)4-8/h2-4,6H,5H2,1H3
InChIKeyZKQLGLXCNKDIOA-UHFFFAOYSA-N
MW327.60 g/mol
LogP3.98
Rot. Bonds2

About 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 65425914) has the molecular formula C13H9Cl3N4 and a molecular weight of 327.60 g/mol. Its IUPAC name is 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID65425914
Molecular FormulaC13H9Cl3N4
Molecular Weight327.60 g/mol
Exact Mass325.99
IUPAC Name7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(Cc3ccc(Cl)c(Cl)c3)n12
InChIInChI=1S/C13H9Cl3N4/c1-7-17-11(16)6-13-19-18-12(20(7)13)5-8-2-3-9(14)10(15)4-8/h2-4,6H,5H2,1H3
InChIKeyZKQLGLXCNKDIOA-UHFFFAOYSA-N
XLogP3.98
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 65425914) is 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1nc(Cl)cc2nnc(Cc3ccc(Cl)c(Cl)c3)n12.
What is the InChIKey of 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is ZKQLGLXCNKDIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4/c1-7-17-11(16)6-13-19-18-12(20(7)13)5-8-2-3-9(14)10(15)4-8/h2-4,6H,5H2,1H3.
What are the key properties of 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 327.60 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 65425914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).