2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H17N7OS — CID 42962782

IUPAC2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nc2nc(SCCn3nc4ccccn4c3=O)nn2c(C)c1C
InChIInChI=1S/C16H17N7OS/c1-10-11(2)17-14-18-15(20-23(14)12(10)3)25-9-8-22-16(24)21-7-5-4-6-13(21)19-22/h4-7H,8-9H2,1-3H3
InChIKeyQWXVCIGWLRBYEG-UHFFFAOYSA-N
MW355.43 g/mol
LogP1.65
Rot. Bonds4

About 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42962782) has the molecular formula C16H17N7OS and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID42962782
Molecular FormulaC16H17N7OS
Molecular Weight355.43 g/mol
Exact Mass355.12
IUPAC Name2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nc2nc(SCCn3nc4ccccn4c3=O)nn2c(C)c1C
InChIInChI=1S/C16H17N7OS/c1-10-11(2)17-14-18-15(20-23(14)12(10)3)25-9-8-22-16(24)21-7-5-4-6-13(21)19-22/h4-7H,8-9H2,1-3H3
InChIKeyQWXVCIGWLRBYEG-UHFFFAOYSA-N
XLogP1.65
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42962782) is 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1nc2nc(SCCn3nc4ccccn4c3=O)nn2c(C)c1C.
What is the InChIKey of 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is QWXVCIGWLRBYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS/c1-10-11(2)17-14-18-15(20-23(14)12(10)3)25-9-8-22-16(24)21-7-5-4-6-13(21)19-22/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 355.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42962782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).