3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol

C21H19Cl2N3O — CID 24784648

IUPAC3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol
SMILESOCCCc1nc(C2(c3ccc(Cl)cc3)CC2)nnc1-c1ccccc1Cl
InChIInChI=1S/C21H19Cl2N3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-24-18(6-3-13-27)19(25-26-20)16-4-1-2-5-17(16)23/h1-2,4-5,7-10,27H,3,6,11-13H2
InChIKeyBZAXIYTVBIDAKF-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.85
Rot. Bonds6

About 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol

3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol (PubChem CID 24784648) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol
PubChem CID24784648
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC Name3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol
SMILESOCCCc1nc(C2(c3ccc(Cl)cc3)CC2)nnc1-c1ccccc1Cl
InChIInChI=1S/C21H19Cl2N3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-24-18(6-3-13-27)19(25-26-20)16-4-1-2-5-17(16)23/h1-2,4-5,7-10,27H,3,6,11-13H2
InChIKeyBZAXIYTVBIDAKF-UHFFFAOYSA-N
XLogP4.85
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol?
The IUPAC name of 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol (CID 24784648) is 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol?
The canonical SMILES for 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol is OCCCc1nc(C2(c3ccc(Cl)cc3)CC2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol?
The InChIKey is BZAXIYTVBIDAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-24-18(6-3-13-27)19(25-26-20)16-4-1-2-5-17(16)23/h1-2,4-5,7-10,27H,3,6,11-13H2.
What are the key properties of 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol?
3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol has a molecular weight of 400.31 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-triazin-5-yl]propan-1-ol is sourced from PubChem (CID 24784648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).