3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine

C13H11ClN4 — CID 42631944

IUPAC3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc2nnc(-c3ccc(Cl)cc3)n2c(C)n1
InChIInChI=1S/C13H11ClN4/c1-8-7-12-16-17-13(18(12)9(2)15-8)10-3-5-11(14)6-4-10/h3-7H,1-2H3
InChIKeyXWRAFEVCVRYGSB-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.06
Rot. Bonds1

About 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine

3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 42631944) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID42631944
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc2nnc(-c3ccc(Cl)cc3)n2c(C)n1
InChIInChI=1S/C13H11ClN4/c1-8-7-12-16-17-13(18(12)9(2)15-8)10-3-5-11(14)6-4-10/h3-7H,1-2H3
InChIKeyXWRAFEVCVRYGSB-UHFFFAOYSA-N
XLogP3.06
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 42631944) is 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cc2nnc(-c3ccc(Cl)cc3)n2c(C)n1.
What is the InChIKey of 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is XWRAFEVCVRYGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8-7-12-16-17-13(18(12)9(2)15-8)10-3-5-11(14)6-4-10/h3-7H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 258.71 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 42631944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).