1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C24H24N8OS — CID 69270579

IUPAC1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1sc1ccccc12
InChIInChI=1S/C24H24N8OS/c25-23-29-24(28-16-7-9-17(10-8-16)33-14-13-31-11-3-4-12-31)30-32(23)22-21-20(26-15-27-22)18-5-1-2-6-19(18)34-21/h1-2,5-10,15H,3-4,11-14H2,(H3,25,28,29,30)
InChIKeyBOGWJEHAHIJXJG-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.23
Rot. Bonds7

About 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 69270579) has the molecular formula C24H24N8OS and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID69270579
Molecular FormulaC24H24N8OS
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1sc1ccccc12
InChIInChI=1S/C24H24N8OS/c25-23-29-24(28-16-7-9-17(10-8-16)33-14-13-31-11-3-4-12-31)30-32(23)22-21-20(26-15-27-22)18-5-1-2-6-19(18)34-21/h1-2,5-10,15H,3-4,11-14H2,(H3,25,28,29,30)
InChIKeyBOGWJEHAHIJXJG-UHFFFAOYSA-N
XLogP4.23
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 69270579) is 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1sc1ccccc12.
What is the InChIKey of 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is BOGWJEHAHIJXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8OS/c25-23-29-24(28-16-7-9-17(10-8-16)33-14-13-31-11-3-4-12-31)30-32(23)22-21-20(26-15-27-22)18-5-1-2-6-19(18)34-21/h1-2,5-10,15H,3-4,11-14H2,(H3,25,28,29,30).
What are the key properties of 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 472.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69270579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).