2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide

C22H21N5O2S — CID 46249747

IUPAC2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
SMILESCCCc1cc(Sc2ccc(NC(=O)c3ccccc3OC)cc2)n2ncnc2n1
InChIInChI=1S/C22H21N5O2S/c1-3-6-16-13-20(27-22(26-16)23-14-24-27)30-17-11-9-15(10-12-17)25-21(28)18-7-4-5-8-19(18)29-2/h4-5,7-14H,3,6H2,1-2H3,(H,25,28)
InChIKeyJZSOJMVOPYHLMY-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.49
Rot. Bonds7

About 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide

2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (PubChem CID 46249747) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
PubChem CID46249747
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
SMILESCCCc1cc(Sc2ccc(NC(=O)c3ccccc3OC)cc2)n2ncnc2n1
InChIInChI=1S/C22H21N5O2S/c1-3-6-16-13-20(27-22(26-16)23-14-24-27)30-17-11-9-15(10-12-17)25-21(28)18-7-4-5-8-19(18)29-2/h4-5,7-14H,3,6H2,1-2H3,(H,25,28)
InChIKeyJZSOJMVOPYHLMY-UHFFFAOYSA-N
XLogP4.49
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The IUPAC name of 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (CID 46249747) is 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is CCCc1cc(Sc2ccc(NC(=O)c3ccccc3OC)cc2)n2ncnc2n1.
What is the InChIKey of 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The InChIKey is JZSOJMVOPYHLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-3-6-16-13-20(27-22(26-16)23-14-24-27)30-17-11-9-15(10-12-17)25-21(28)18-7-4-5-8-19(18)29-2/h4-5,7-14H,3,6H2,1-2H3,(H,25,28).
What are the key properties of 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is sourced from PubChem (CID 46249747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).