5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H14Cl2N4 — CID 3683958

IUPAC5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3ccc(Cl)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H14Cl2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyWNVAJAMIIYZLMR-UHFFFAOYSA-N
MW345.23 g/mol
LogP4.73
Rot. Bonds2

About 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3683958) has the molecular formula C17H14Cl2N4 and a molecular weight of 345.23 g/mol. Its IUPAC name is 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3683958
Molecular FormulaC17H14Cl2N4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3ccc(Cl)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H14Cl2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)
InChIKeyWNVAJAMIIYZLMR-UHFFFAOYSA-N
XLogP4.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3683958) is 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc(C2CC(c3ccc(Cl)cc3)n3ncnc3N2)cc1.
What is the InChIKey of 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WNVAJAMIIYZLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22).
What are the key properties of 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 345.23 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3683958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).