3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C24H28N8OS — CID 24986253

IUPAC3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C24H28N8OS/c25-23-29-24(28-16-7-9-17(10-8-16)33-14-13-31-11-3-4-12-31)30-32(23)21-20-18-5-1-2-6-19(18)34-22(20)27-15-26-21/h7-10,15H,1-6,11-14H2,(H3,25,28,29,30)
InChIKeyUAJQMBVWTZRERF-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.95
Rot. Bonds7

About 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 24986253) has the molecular formula C24H28N8OS and a molecular weight of 476.61 g/mol. Its IUPAC name is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID24986253
Molecular FormulaC24H28N8OS
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C24H28N8OS/c25-23-29-24(28-16-7-9-17(10-8-16)33-14-13-31-11-3-4-12-31)30-32(23)21-20-18-5-1-2-6-19(18)34-22(20)27-15-26-21/h7-10,15H,1-6,11-14H2,(H3,25,28,29,30)
InChIKeyUAJQMBVWTZRERF-UHFFFAOYSA-N
XLogP3.95
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 24986253) is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is UAJQMBVWTZRERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8OS/c25-23-29-24(28-16-7-9-17(10-8-16)33-14-13-31-11-3-4-12-31)30-32(23)21-20-18-5-1-2-6-19(18)34-22(20)27-15-26-21/h7-10,15H,1-6,11-14H2,(H3,25,28,29,30).
What are the key properties of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 476.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24986253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).