5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C24H16N8S — CID 2815965

IUPAC5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(-c2cc(Sc3nnc(-c4ccncc4)n3-c3ccccc3)n3ncnc3n2)cc1
InChIInChI=1S/C24H16N8S/c1-3-7-17(8-4-1)20-15-21(32-23(28-20)26-16-27-32)33-24-30-29-22(18-11-13-25-14-12-18)31(24)19-9-5-2-6-10-19/h1-16H
InChIKeySGHDIRPTPWJZSX-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.59
Rot. Bonds5

About 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2815965) has the molecular formula C24H16N8S and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2815965
Molecular FormulaC24H16N8S
Molecular Weight448.52 g/mol
Exact Mass448.12
IUPAC Name5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(-c2cc(Sc3nnc(-c4ccncc4)n3-c3ccccc3)n3ncnc3n2)cc1
InChIInChI=1S/C24H16N8S/c1-3-7-17(8-4-1)20-15-21(32-23(28-20)26-16-27-32)33-24-30-29-22(18-11-13-25-14-12-18)31(24)19-9-5-2-6-10-19/h1-16H
InChIKeySGHDIRPTPWJZSX-UHFFFAOYSA-N
XLogP4.59
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2815965) is 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc(-c2cc(Sc3nnc(-c4ccncc4)n3-c3ccccc3)n3ncnc3n2)cc1.
What is the InChIKey of 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SGHDIRPTPWJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N8S/c1-3-7-17(8-4-1)20-15-21(32-23(28-20)26-16-27-32)33-24-30-29-22(18-11-13-25-14-12-18)31(24)19-9-5-2-6-10-19/h1-16H.
What are the key properties of 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 448.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2815965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).