2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine

C16H18N4O2S — CID 56693783

IUPAC2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc(OCC)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C16H18N4O2S/c1-3-21-13-10-14(22-4-2)20-15(17-13)18-16(19-20)23-11-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3
InChIKeyBWXMDZQSQHRMJG-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.21
Rot. Bonds7

About 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine

2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 56693783) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID56693783
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc(OCC)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C16H18N4O2S/c1-3-21-13-10-14(22-4-2)20-15(17-13)18-16(19-20)23-11-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3
InChIKeyBWXMDZQSQHRMJG-UHFFFAOYSA-N
XLogP3.21
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine (CID 56693783) is 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1cc(OCC)n2nc(SCc3ccccc3)nc2n1.
What is the InChIKey of 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BWXMDZQSQHRMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-21-13-10-14(22-4-2)20-15(17-13)18-16(19-20)23-11-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 330.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 56693783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).