2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C25H20N4OS — CID 66491543

IUPAC2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(COc2ccc(-c3ccnc4nc(SCc5ccccc5)nn34)cc2)cc1
InChIInChI=1S/C25H20N4OS/c1-3-7-19(8-4-1)17-30-22-13-11-21(12-14-22)23-15-16-26-24-27-25(28-29(23)24)31-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyOZAKBNJHLAOIJI-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.66
Rot. Bonds7

About 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66491543) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66491543
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(COc2ccc(-c3ccnc4nc(SCc5ccccc5)nn34)cc2)cc1
InChIInChI=1S/C25H20N4OS/c1-3-7-19(8-4-1)17-30-22-13-11-21(12-14-22)23-15-16-26-24-27-25(28-29(23)24)31-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyOZAKBNJHLAOIJI-UHFFFAOYSA-N
XLogP5.66
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491550
2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491542
2-phenyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498307
2-(4-methoxyphenyl)-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498210
methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491924
2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1473241
7-(3-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 11209321
2-(phenoxymethyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110205345
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502311
7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498301
7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50946425
7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502361

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66491543) is 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc(COc2ccc(-c3ccnc4nc(SCc5ccccc5)nn34)cc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OZAKBNJHLAOIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-3-7-19(8-4-1)17-30-22-13-11-21(12-14-22)23-15-16-26-24-27-25(28-29(23)24)31-18-20-9-5-2-6-10-20/h1-16H,17-18H2.
What are the key properties of 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 424.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66491543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).