[(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone

C21H18Cl2N4O — CID 7370586

IUPAC[(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N4O/c22-15-9-7-13(8-10-15)18-11-19(16-3-1-2-4-17(16)23)27-21(24-12-25-27)26(18)20(28)14-5-6-14/h1-4,7-10,12,14,18-19H,5-6,11H2/t18-,19-/m0/s1
InChIKeyTWVWGGQUOKWNDB-OALUTQOASA-N
MW413.31 g/mol
LogP5.06
Rot. Bonds3

About [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone

[(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone (PubChem CID 7370586) has the molecular formula C21H18Cl2N4O and a molecular weight of 413.31 g/mol. Its IUPAC name is [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone
PubChem CID7370586
Molecular FormulaC21H18Cl2N4O
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC Name[(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N4O/c22-15-9-7-13(8-10-15)18-11-19(16-3-1-2-4-17(16)23)27-21(24-12-25-27)26(18)20(28)14-5-6-14/h1-4,7-10,12,14,18-19H,5-6,11H2/t18-,19-/m0/s1
InChIKeyTWVWGGQUOKWNDB-OALUTQOASA-N
XLogP5.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone?
The IUPAC name of [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone (CID 7370586) is [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone is O=C(C1CC1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone?
The InChIKey is TWVWGGQUOKWNDB-OALUTQOASA-N. The full InChI is InChI=1S/C21H18Cl2N4O/c22-15-9-7-13(8-10-15)18-11-19(16-3-1-2-4-17(16)23)27-21(24-12-25-27)26(18)20(28)14-5-6-14/h1-4,7-10,12,14,18-19H,5-6,11H2/t18-,19-/m0/s1.
What are the key properties of [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone?
[(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone has a molecular weight of 413.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 7370586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).