2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C25H19ClN4OS — CID 66491550

IUPAC2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(COc2ccc(-c3ccnc4nc(SCc5ccccc5)nn34)cc2)cc1
InChIInChI=1S/C25H19ClN4OS/c26-21-10-6-18(7-11-21)16-31-22-12-8-20(9-13-22)23-14-15-27-24-28-25(29-30(23)24)32-17-19-4-2-1-3-5-19/h1-15H,16-17H2
InChIKeySWUNZNPZCUFDSQ-UHFFFAOYSA-N
MW458.97 g/mol
LogP6.32
Rot. Bonds7

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

2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66491550) has the molecular formula C25H19ClN4OS and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66491550
Molecular FormulaC25H19ClN4OS
Molecular Weight458.97 g/mol
Exact Mass458.10
IUPAC Name2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc(COc2ccc(-c3ccnc4nc(SCc5ccccc5)nn34)cc2)cc1
InChIInChI=1S/C25H19ClN4OS/c26-21-10-6-18(7-11-21)16-31-22-12-8-20(9-13-22)23-14-15-27-24-28-25(29-30(23)24)32-17-19-4-2-1-3-5-19/h1-15H,16-17H2
InChIKeySWUNZNPZCUFDSQ-UHFFFAOYSA-N
XLogP6.32
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491543
2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491542
methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491924
2-phenyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498307
7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498301
2-(4-methoxyphenyl)-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498210
2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1473241
2-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498295
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1475306
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
2-[(4-methoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75465883

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66491550) is 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc(COc2ccc(-c3ccnc4nc(SCc5ccccc5)nn34)cc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SWUNZNPZCUFDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4OS/c26-21-10-6-18(7-11-21)16-31-22-12-8-20(9-13-22)23-14-15-27-24-28-25(29-30(23)24)32-17-19-4-2-1-3-5-19/h1-15H,16-17H2.
What are the key properties of 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 458.97 g/mol, XLogP of 6.32, 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-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66491550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).