3-N-[3-chloro-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

C24H27ClN8OS — CID 24986601

IUPAC3-N-[3-chloro-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)c(Cl)c2)nn1-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C24H27ClN8OS/c25-17-13-15(7-8-18(17)34-12-11-32-9-3-4-10-32)29-24-30-23(26)33(31-24)21-20-16-5-1-2-6-19(16)35-22(20)28-14-27-21/h7-8,13-14H,1-6,9-12H2,(H3,26,29,30,31)
InChIKeySULQLUHYGCFTDM-UHFFFAOYSA-N
MW511.06 g/mol
LogP4.60
Rot. Bonds7

About 3-N-[3-chloro-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-[3-chloro-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 24986601) has the molecular formula C24H27ClN8OS and a molecular weight of 511.06 g/mol. Its IUPAC name is 3-N-[3-chloro-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-[3-chloro-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 CID24986601
Molecular FormulaC24H27ClN8OS
Molecular Weight511.06 g/mol
Exact Mass510.17
IUPAC Name3-N-[3-chloro-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)c(Cl)c2)nn1-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C24H27ClN8OS/c25-17-13-15(7-8-18(17)34-12-11-32-9-3-4-10-32)29-24-30-23(26)33(31-24)21-20-16-5-1-2-6-19(16)35-22(20)28-14-27-21/h7-8,13-14H,1-6,9-12H2,(H3,26,29,30,31)
InChIKeySULQLUHYGCFTDM-UHFFFAOYSA-N
XLogP4.60
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.06
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-N-[3-chloro-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-[3-chloro-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-[3-chloro-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 24986601) is 3-N-[3-chloro-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-[3-chloro-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-[3-chloro-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)c(Cl)c2)nn1-c1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 3-N-[3-chloro-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 SULQLUHYGCFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8OS/c25-17-13-15(7-8-18(17)34-12-11-32-9-3-4-10-32)29-24-30-23(26)33(31-24)21-20-16-5-1-2-6-19(16)35-22(20)28-14-27-21/h7-8,13-14H,1-6,9-12H2,(H3,26,29,30,31).
What are the key properties of 3-N-[3-chloro-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-[3-chloro-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 511.06 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-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 24986601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).