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

C20H24N8OS — CID 154230197

IUPAC5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(OCCN3CCCC3)cc2)NN1c1ncnc2ccsc12
InChIInChI=1S/C20H24N8OS/c21-19-25-20(22,26-28(19)18-17-16(7-12-30-17)23-13-24-18)14-3-5-15(6-4-14)29-11-10-27-8-1-2-9-27/h3-7,12-13,26H,1-2,8-11,22H2,(H2,21,25)
InChIKeyYRKQVYZRDAUFCA-UHFFFAOYSA-N
MW424.53 g/mol
LogP1.57
Rot. Bonds6

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

5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 154230197) has the molecular formula C20H24N8OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine
PubChem CID154230197
Molecular FormulaC20H24N8OS
Molecular Weight424.53 g/mol
Exact Mass424.18
IUPAC Name5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(OCCN3CCCC3)cc2)NN1c1ncnc2ccsc12
InChIInChI=1S/C20H24N8OS/c21-19-25-20(22,26-28(19)18-17-16(7-12-30-17)23-13-24-18)14-3-5-15(6-4-14)29-11-10-27-8-1-2-9-27/h3-7,12-13,26H,1-2,8-11,22H2,(H2,21,25)
InChIKeyYRKQVYZRDAUFCA-UHFFFAOYSA-N
XLogP1.57
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine (CID 154230197) is 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine is NC1=NC(N)(c2ccc(OCCN3CCCC3)cc2)NN1c1ncnc2ccsc12.
What is the InChIKey of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YRKQVYZRDAUFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8OS/c21-19-25-20(22,26-28(19)18-17-16(7-12-30-17)23-13-24-18)14-3-5-15(6-4-14)29-11-10-27-8-1-2-9-27/h3-7,12-13,26H,1-2,8-11,22H2,(H2,21,25).
What are the key properties of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine?
5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 424.53 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-yl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 154230197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).