4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile

C16H15N5OS — CID 17482304

IUPAC4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCc1cc(C)n2c(SCCOc3ccc(C#N)cc3)nnc2n1
InChIInChI=1S/C16H15N5OS/c1-11-9-12(2)21-15(18-11)19-20-16(21)23-8-7-22-14-5-3-13(10-17)4-6-14/h3-6,9H,7-8H2,1-2H3
InChIKeySEBJEGLVGLQENI-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.78
Rot. Bonds5

About 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile

4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 17482304) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID17482304
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCc1cc(C)n2c(SCCOc3ccc(C#N)cc3)nnc2n1
InChIInChI=1S/C16H15N5OS/c1-11-9-12(2)21-15(18-11)19-20-16(21)23-8-7-22-14-5-3-13(10-17)4-6-14/h3-6,9H,7-8H2,1-2H3
InChIKeySEBJEGLVGLQENI-UHFFFAOYSA-N
XLogP2.78
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile (CID 17482304) is 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile is Cc1cc(C)n2c(SCCOc3ccc(C#N)cc3)nnc2n1.
What is the InChIKey of 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is SEBJEGLVGLQENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-11-9-12(2)21-15(18-11)19-20-16(21)23-8-7-22-14-5-3-13(10-17)4-6-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile?
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile has a molecular weight of 325.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 17482304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).