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

C20H18N4OS — CID 66491542

IUPAC2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(-c2ccnc3nc(SCc4ccccc4)nn23)cc1
InChIInChI=1S/C20H18N4OS/c1-2-25-17-10-8-16(9-11-17)18-12-13-21-19-22-20(23-24(18)19)26-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
InChIKeyNEZQYVPACRGRBC-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.48
Rot. Bonds6

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

2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66491542) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66491542
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(-c2ccnc3nc(SCc4ccccc4)nn23)cc1
InChIInChI=1S/C20H18N4OS/c1-2-25-17-10-8-16(9-11-17)18-12-13-21-19-22-20(23-24(18)19)26-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
InChIKeyNEZQYVPACRGRBC-UHFFFAOYSA-N
XLogP4.48
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.48
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-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491550
2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1473241
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
7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 50946425
2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56693783
2-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 30465384
methyl 2-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491924
7-(4-methoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491531
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-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66491542) is 2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(-c2ccnc3nc(SCc4ccccc4)nn23)cc1.
What is the InChIKey of 2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NEZQYVPACRGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-25-17-10-8-16(9-11-17)18-12-13-21-19-22-20(23-24(18)19)26-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3.
What are the key properties of 2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 362.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66491542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).