5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine

C21H15ClN4 — CID 155513293

IUPAC5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESClc1ccccc1C1C=C(c2cccc3ccccc23)Nc2nncn21
InChIInChI=1S/C21H15ClN4/c22-18-11-4-3-9-17(18)20-12-19(24-21-25-23-13-26(20)21)16-10-5-7-14-6-1-2-8-15(14)16/h1-13,20H,(H,24,25)
InChIKeyYNNKNSLVTNNPJP-UHFFFAOYSA-N
MW358.83 g/mol
LogP5.14
Rot. Bonds2

About 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine

5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 155513293) has the molecular formula C21H15ClN4 and a molecular weight of 358.83 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID155513293
Molecular FormulaC21H15ClN4
Molecular Weight358.83 g/mol
Exact Mass358.10
IUPAC Name5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESClc1ccccc1C1C=C(c2cccc3ccccc23)Nc2nncn21
InChIInChI=1S/C21H15ClN4/c22-18-11-4-3-9-17(18)20-12-19(24-21-25-23-13-26(20)21)16-10-5-7-14-6-1-2-8-15(14)16/h1-13,20H,(H,24,25)
InChIKeyYNNKNSLVTNNPJP-UHFFFAOYSA-N
XLogP5.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.83
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine (CID 155513293) is 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine is Clc1ccccc1C1C=C(c2cccc3ccccc23)Nc2nncn21.
What is the InChIKey of 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is YNNKNSLVTNNPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4/c22-18-11-4-3-9-17(18)20-12-19(24-21-25-23-13-26(20)21)16-10-5-7-14-6-1-2-8-15(14)16/h1-13,20H,(H,24,25).
What are the key properties of 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 358.83 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-naphthalen-1-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 155513293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).