3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine

C21H23N7OS — CID 24987651

IUPAC3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nccc2ccsc12
InChIInChI=1S/C21H23N7OS/c22-20-25-21(26-28(20)19-18-15(7-9-23-19)8-14-30-18)24-16-3-5-17(6-4-16)29-13-12-27-10-1-2-11-27/h3-9,14H,1-2,10-13H2,(H3,22,24,25,26)
InChIKeyWMIFYORKQHQWNB-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.68
Rot. Bonds7

About 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine

3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine (PubChem CID 24987651) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine
PubChem CID24987651
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nccc2ccsc12
InChIInChI=1S/C21H23N7OS/c22-20-25-21(26-28(20)19-18-15(7-9-23-19)8-14-30-18)24-16-3-5-17(6-4-16)29-13-12-27-10-1-2-11-27/h3-9,14H,1-2,10-13H2,(H3,22,24,25,26)
InChIKeyWMIFYORKQHQWNB-UHFFFAOYSA-N
XLogP3.68
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine (CID 24987651) is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nccc2ccsc12.
What is the InChIKey of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is WMIFYORKQHQWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c22-20-25-21(26-28(20)19-18-15(7-9-23-19)8-14-30-18)24-16-3-5-17(6-4-16)29-13-12-27-10-1-2-11-27/h3-9,14H,1-2,10-13H2,(H3,22,24,25,26).
What are the key properties of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 421.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-c]pyridin-7-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).