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

C12H8Cl2N4 — CID 43327082

IUPAC7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1ccc(Cc2nnc3cc(Cl)ncn23)cc1
InChIInChI=1S/C12H8Cl2N4/c13-9-3-1-8(2-4-9)5-11-16-17-12-6-10(14)15-7-18(11)12/h1-4,6-7H,5H2
InChIKeyLACGMAIOJLUHQA-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.02
Rot. Bonds2

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

7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 43327082) has the molecular formula C12H8Cl2N4 and a molecular weight of 279.13 g/mol. Its IUPAC name is 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID43327082
Molecular FormulaC12H8Cl2N4
Molecular Weight279.13 g/mol
Exact Mass278.01
IUPAC Name7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1ccc(Cc2nnc3cc(Cl)ncn23)cc1
InChIInChI=1S/C12H8Cl2N4/c13-9-3-1-8(2-4-9)5-11-16-17-12-6-10(14)15-7-18(11)12/h1-4,6-7H,5H2
InChIKeyLACGMAIOJLUHQA-UHFFFAOYSA-N
XLogP3.02
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 43327082) is 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine is Clc1ccc(Cc2nnc3cc(Cl)ncn23)cc1.
What is the InChIKey of 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is LACGMAIOJLUHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4/c13-9-3-1-8(2-4-9)5-11-16-17-12-6-10(14)15-7-18(11)12/h1-4,6-7H,5H2.
What are the key properties of 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 279.13 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 43327082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).