2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole

C18H12N6OS — CID 4058452

IUPAC2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
SMILESc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIInChI=1S/C18H12N6OS/c1-2-6-12(7-3-1)10-24-16-15(22-23-24)17(20-11-19-16)26-18-21-13-8-4-5-9-14(13)25-18/h1-9,11H,10H2
InChIKeyHZSOKHVVANONPV-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.56
Rot. Bonds4

About 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole (PubChem CID 4058452) has the molecular formula C18H12N6OS and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
PubChem CID4058452
Molecular FormulaC18H12N6OS
Molecular Weight360.40 g/mol
Exact Mass360.08
IUPAC Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
SMILESc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIInChI=1S/C18H12N6OS/c1-2-6-12(7-3-1)10-24-16-15(22-23-24)17(20-11-19-16)26-18-21-13-8-4-5-9-14(13)25-18/h1-9,11H,10H2
InChIKeyHZSOKHVVANONPV-UHFFFAOYSA-N
XLogP3.56
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole (CID 4058452) is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole is c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1.
What is the InChIKey of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole?
The InChIKey is HZSOKHVVANONPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6OS/c1-2-6-12(7-3-1)10-24-16-15(22-23-24)17(20-11-19-16)26-18-21-13-8-4-5-9-14(13)25-18/h1-9,11H,10H2.
What are the key properties of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole?
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole has a molecular weight of 360.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 4058452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).