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

C24H30N8OS — CID 69272649

IUPAC5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(OCCN3CCCC3)cc2)NN1c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C24H30N8OS/c25-23-29-24(26,16-7-9-17(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)28-15-27-21/h7-10,15,30H,1-6,11-14,26H2,(H2,25,29)
InChIKeyYTSCDFBUBCHOEW-UHFFFAOYSA-N
MW478.63 g/mol
LogP2.45
Rot. Bonds6

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

5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 69272649) has the molecular formula C24H30N8OS and a molecular weight of 478.63 g/mol. Its IUPAC name is 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID69272649
Molecular FormulaC24H30N8OS
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC Name5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(OCCN3CCCC3)cc2)NN1c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C24H30N8OS/c25-23-29-24(26,16-7-9-17(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)28-15-27-21/h7-10,15,30H,1-6,11-14,26H2,(H2,25,29)
InChIKeyYTSCDFBUBCHOEW-UHFFFAOYSA-N
XLogP2.45
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine (CID 69272649) is 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-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-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine is NC1=NC(N)(c2ccc(OCCN3CCCC3)cc2)NN1c1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YTSCDFBUBCHOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8OS/c25-23-29-24(26,16-7-9-17(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)28-15-27-21/h7-10,15,30H,1-6,11-14,26H2,(H2,25,29).
What are the key properties of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 478.63 g/mol, XLogP of 2.45, 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-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69272649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).