2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol

C17H21N5O2S — CID 12915213

IUPAC2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol
SMILESCc1cc(N(CCO)CCO)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C17H21N5O2S/c1-13-11-15(21(7-9-23)8-10-24)22-16(18-13)19-17(20-22)25-12-14-5-3-2-4-6-14/h2-6,11,23-24H,7-10,12H2,1H3
InChIKeyRCTJBMWGBNZMRS-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.52
Rot. Bonds8

About 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol

2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol (PubChem CID 12915213) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol
PubChem CID12915213
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol
SMILESCc1cc(N(CCO)CCO)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C17H21N5O2S/c1-13-11-15(21(7-9-23)8-10-24)22-16(18-13)19-17(20-22)25-12-14-5-3-2-4-6-14/h2-6,11,23-24H,7-10,12H2,1H3
InChIKeyRCTJBMWGBNZMRS-UHFFFAOYSA-N
XLogP1.52
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol (CID 12915213) is 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol is Cc1cc(N(CCO)CCO)n2nc(SCc3ccccc3)nc2n1.
What is the InChIKey of 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol?
The InChIKey is RCTJBMWGBNZMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-13-11-15(21(7-9-23)8-10-24)22-16(18-13)19-17(20-22)25-12-14-5-3-2-4-6-14/h2-6,11,23-24H,7-10,12H2,1H3.
What are the key properties of 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol?
2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol has a molecular weight of 359.46 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 12915213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).