3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile

C15H13N7S — CID 130365298

IUPAC3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile
SMILESN#Cc1ccc(C2CC2)c(CSc2nc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C15H13N7S/c16-6-8-1-4-11(9-2-3-9)10(5-8)7-23-14-12-13(21-22-20-12)18-15(17)19-14/h1,4-5,9H,2-3,7H2,(H3,17,18,19,20,21,22)
InChIKeyLSJCSFHSMRSBKV-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.37
Rot. Bonds4

About 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile

3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile (PubChem CID 130365298) has the molecular formula C15H13N7S and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile
PubChem CID130365298
Molecular FormulaC15H13N7S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile
SMILESN#Cc1ccc(C2CC2)c(CSc2nc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C15H13N7S/c16-6-8-1-4-11(9-2-3-9)10(5-8)7-23-14-12-13(21-22-20-12)18-15(17)19-14/h1,4-5,9H,2-3,7H2,(H3,17,18,19,20,21,22)
InChIKeyLSJCSFHSMRSBKV-UHFFFAOYSA-N
XLogP2.37
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile?
The IUPAC name of 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile (CID 130365298) is 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile.
What is the SMILES notation for 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile?
The canonical SMILES for 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile is N#Cc1ccc(C2CC2)c(CSc2nc(N)nc3n[nH]nc23)c1.
What is the InChIKey of 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile?
The InChIKey is LSJCSFHSMRSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7S/c16-6-8-1-4-11(9-2-3-9)10(5-8)7-23-14-12-13(21-22-20-12)18-15(17)19-14/h1,4-5,9H,2-3,7H2,(H3,17,18,19,20,21,22).
What are the key properties of 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile?
3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile has a molecular weight of 323.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2H-triazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile is sourced from PubChem (CID 130365298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).