2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H12Cl2N4S — CID 1473241

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1cccc(Cl)c1CSc1nc2nccc(-c3ccccc3)n2n1
InChIInChI=1S/C18H12Cl2N4S/c19-14-7-4-8-15(20)13(14)11-25-18-22-17-21-10-9-16(24(17)23-18)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyTYNAZMNRGNDJRE-UHFFFAOYSA-N
MW387.30 g/mol
LogP5.39
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1473241) has the molecular formula C18H12Cl2N4S and a molecular weight of 387.30 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1473241
Molecular FormulaC18H12Cl2N4S
Molecular Weight387.30 g/mol
Exact Mass386.02
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1cccc(Cl)c1CSc1nc2nccc(-c3ccccc3)n2n1
InChIInChI=1S/C18H12Cl2N4S/c19-14-7-4-8-15(20)13(14)11-25-18-22-17-21-10-9-16(24(17)23-18)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyTYNAZMNRGNDJRE-UHFFFAOYSA-N
XLogP5.39
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1480206
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CID 2622698
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CID 5707869
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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1473241) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1cccc(Cl)c1CSc1nc2nccc(-c3ccccc3)n2n1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is TYNAZMNRGNDJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4S/c19-14-7-4-8-15(20)13(14)11-25-18-22-17-21-10-9-16(24(17)23-18)12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 387.30 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).