2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile

C12H8FN7S — CID 130378560

IUPAC2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1nc(N)nc2n[nH]nc12
InChIInChI=1S/C12H8FN7S/c13-8-2-1-6(4-14)7(3-8)5-21-11-9-10(19-20-18-9)16-12(15)17-11/h1-3H,5H2,(H3,15,16,17,18,19,20)
InChIKeyOCNBKOFQQDKLBQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.63
Rot. Bonds3

About 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile

2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 130378560) has the molecular formula C12H8FN7S and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID130378560
Molecular FormulaC12H8FN7S
Molecular Weight301.31 g/mol
Exact Mass301.05
IUPAC Name2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1nc(N)nc2n[nH]nc12
InChIInChI=1S/C12H8FN7S/c13-8-2-1-6(4-14)7(3-8)5-21-11-9-10(19-20-18-9)16-12(15)17-11/h1-3H,5H2,(H3,15,16,17,18,19,20)
InChIKeyOCNBKOFQQDKLBQ-UHFFFAOYSA-N
XLogP1.63
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 130378560) is 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CSc1nc(N)nc2n[nH]nc12.
What is the InChIKey of 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is OCNBKOFQQDKLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN7S/c13-8-2-1-6(4-14)7(3-8)5-21-11-9-10(19-20-18-9)16-12(15)17-11/h1-3H,5H2,(H3,15,16,17,18,19,20).
What are the key properties of 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 301.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 130378560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).