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

C18H16Cl2N4 — CID 2947052

IUPAC5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cccc(C2CC(c3ccc(Cl)c(Cl)c3)Nc3ncnn32)c1
InChIInChI=1S/C18H16Cl2N4/c1-11-3-2-4-13(7-11)17-9-16(23-18-21-10-22-24(17)18)12-5-6-14(19)15(20)8-12/h2-8,10,16-17H,9H2,1H3,(H,21,22,23)
InChIKeyURVREDSCKFWKNA-UHFFFAOYSA-N
MW359.26 g/mol
LogP5.04
Rot. Bonds2

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

5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2947052) has the molecular formula C18H16Cl2N4 and a molecular weight of 359.26 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2947052
Molecular FormulaC18H16Cl2N4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Name5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cccc(C2CC(c3ccc(Cl)c(Cl)c3)Nc3ncnn32)c1
InChIInChI=1S/C18H16Cl2N4/c1-11-3-2-4-13(7-11)17-9-16(23-18-21-10-22-24(17)18)12-5-6-14(19)15(20)8-12/h2-8,10,16-17H,9H2,1H3,(H,21,22,23)
InChIKeyURVREDSCKFWKNA-UHFFFAOYSA-N
XLogP5.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2947052) is 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cccc(C2CC(c3ccc(Cl)c(Cl)c3)Nc3ncnn32)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is URVREDSCKFWKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4/c1-11-3-2-4-13(7-11)17-9-16(23-18-21-10-22-24(17)18)12-5-6-14(19)15(20)8-12/h2-8,10,16-17H,9H2,1H3,(H,21,22,23).
What are the key properties of 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 359.26 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2947052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).