3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C14H11N7S — CID 58976331

IUPAC3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccccc2)nn1-c1ncnc2sccc12
InChIInChI=1S/C14H11N7S/c15-13-19-14(18-9-4-2-1-3-5-9)20-21(13)11-10-6-7-22-12(10)17-8-16-11/h1-8H,(H3,15,18,19,20)
InChIKeyKDYBCPUZIRYICU-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.60
Rot. Bonds3

About 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 58976331) has the molecular formula C14H11N7S and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
PubChem CID58976331
Molecular FormulaC14H11N7S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccccc2)nn1-c1ncnc2sccc12
InChIInChI=1S/C14H11N7S/c15-13-19-14(18-9-4-2-1-3-5-9)20-21(13)11-10-6-7-22-12(10)17-8-16-11/h1-8H,(H3,15,18,19,20)
InChIKeyKDYBCPUZIRYICU-UHFFFAOYSA-N
XLogP2.60
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 58976331) is 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccccc2)nn1-c1ncnc2sccc12.
What is the InChIKey of 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is KDYBCPUZIRYICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7S/c15-13-19-14(18-9-4-2-1-3-5-9)20-21(13)11-10-6-7-22-12(10)17-8-16-11/h1-8H,(H3,15,18,19,20).
What are the key properties of 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 309.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).