3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine

C23H26N8OS — CID 24986254

IUPAC3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C23H26N8OS/c24-22-28-23(27-15-6-8-16(9-7-15)32-13-12-30-10-1-2-11-30)29-31(22)20-19-17-4-3-5-18(17)33-21(19)26-14-25-20/h6-9,14H,1-5,10-13H2,(H3,24,27,28,29)
InChIKeyMKFQNVOGIHSXSD-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.56
Rot. Bonds7

About 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 24986254) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine
PubChem CID24986254
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C23H26N8OS/c24-22-28-23(27-15-6-8-16(9-7-15)32-13-12-30-10-1-2-11-30)29-31(22)20-19-17-4-3-5-18(17)33-21(19)26-14-25-20/h6-9,14H,1-5,10-13H2,(H3,24,27,28,29)
InChIKeyMKFQNVOGIHSXSD-UHFFFAOYSA-N
XLogP3.56
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-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-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine (CID 24986254) is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is MKFQNVOGIHSXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS/c24-22-28-23(27-15-6-8-16(9-7-15)32-13-12-30-10-1-2-11-30)29-31(22)20-19-17-4-3-5-18(17)33-21(19)26-14-25-20/h6-9,14H,1-5,10-13H2,(H3,24,27,28,29).
What are the key properties of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 462.58 g/mol, XLogP of 3.56, 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-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24986254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).