5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C15H12Cl2N4O — CID 651699

IUPAC5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl
InChIInChI=1S/C15H12Cl2N4O/c16-10-4-3-9(6-11(10)17)12-7-13(14-2-1-5-22-14)21-15(20-12)18-8-19-21/h1-6,8,12-13H,7H2,(H,18,19,20)
InChIKeyWWHJTHRTEUEZHH-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.32
Rot. Bonds2

About 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 651699) has the molecular formula C15H12Cl2N4O and a molecular weight of 335.19 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID651699
Molecular FormulaC15H12Cl2N4O
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC Name5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl
InChIInChI=1S/C15H12Cl2N4O/c16-10-4-3-9(6-11(10)17)12-7-13(14-2-1-5-22-14)21-15(20-12)18-8-19-21/h1-6,8,12-13H,7H2,(H,18,19,20)
InChIKeyWWHJTHRTEUEZHH-UHFFFAOYSA-N
XLogP4.32
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 651699) is 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl.
What is the InChIKey of 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WWHJTHRTEUEZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O/c16-10-4-3-9(6-11(10)17)12-7-13(14-2-1-5-22-14)21-15(20-12)18-8-19-21/h1-6,8,12-13H,7H2,(H,18,19,20).
What are the key properties of 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 335.19 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 651699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).