(3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone

C17H16N4OS2 — CID 2816589

IUPAC(3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCn2c(SCc3ccccc3)nnc21
InChIInChI=1S/C17H16N4OS2/c22-15(14-8-4-11-23-14)20-9-5-10-21-16(20)18-19-17(21)24-12-13-6-2-1-3-7-13/h1-4,6-8,11H,5,9-10,12H2
InChIKeyBZSOWDNZNRFHRW-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.68
Rot. Bonds4

About (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone

(3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone (PubChem CID 2816589) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone
PubChem CID2816589
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name(3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCn2c(SCc3ccccc3)nnc21
InChIInChI=1S/C17H16N4OS2/c22-15(14-8-4-11-23-14)20-9-5-10-21-16(20)18-19-17(21)24-12-13-6-2-1-3-7-13/h1-4,6-8,11H,5,9-10,12H2
InChIKeyBZSOWDNZNRFHRW-UHFFFAOYSA-N
XLogP3.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone?
The IUPAC name of (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone (CID 2816589) is (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCn2c(SCc3ccccc3)nnc21.
What is the InChIKey of (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone?
The InChIKey is BZSOWDNZNRFHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c22-15(14-8-4-11-23-14)20-9-5-10-21-16(20)18-19-17(21)24-12-13-6-2-1-3-7-13/h1-4,6-8,11H,5,9-10,12H2.
What are the key properties of (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone?
(3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone has a molecular weight of 356.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 2816589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).