2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C17H15N5S2 — CID 4136682

IUPAC2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnc3ccccn23)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H15N5S2/c1-10-18-15-14(11-6-2-3-7-12(11)23-15)16(19-10)24-17-21-20-13-8-4-5-9-22(13)17/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyIRUFMOKGDIDWMF-UHFFFAOYSA-N
MW353.48 g/mol
LogP4.07
Rot. Bonds2

About 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 4136682) has the molecular formula C17H15N5S2 and a molecular weight of 353.48 g/mol. Its IUPAC name is 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID4136682
Molecular FormulaC17H15N5S2
Molecular Weight353.48 g/mol
Exact Mass353.08
IUPAC Name2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(Sc2nnc3ccccn23)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H15N5S2/c1-10-18-15-14(11-6-2-3-7-12(11)23-15)16(19-10)24-17-21-20-13-8-4-5-9-22(13)17/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyIRUFMOKGDIDWMF-UHFFFAOYSA-N
XLogP4.07
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 4136682) is 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(Sc2nnc3ccccn23)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is IRUFMOKGDIDWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S2/c1-10-18-15-14(11-6-2-3-7-12(11)23-15)16(19-10)24-17-21-20-13-8-4-5-9-22(13)17/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 353.48 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 4136682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).