2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile

C7H6N6S — CID 3840900

IUPAC2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(N)cc2ncnn12
InChIInChI=1S/C7H6N6S/c8-1-2-14-7-12-5(9)3-6-10-4-11-13(6)7/h3-4H,2,9H2
InChIKeyBFIQCWFGWLNYFC-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.32
Rot. Bonds2

About 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile

2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile (PubChem CID 3840900) has the molecular formula C7H6N6S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile
PubChem CID3840900
Molecular FormulaC7H6N6S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(N)cc2ncnn12
InChIInChI=1S/C7H6N6S/c8-1-2-14-7-12-5(9)3-6-10-4-11-13(6)7/h3-4H,2,9H2
InChIKeyBFIQCWFGWLNYFC-UHFFFAOYSA-N
XLogP0.32
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile (CID 3840900) is 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile is N#CCSc1nc(N)cc2ncnn12.
What is the InChIKey of 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile?
The InChIKey is BFIQCWFGWLNYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6S/c8-1-2-14-7-12-5(9)3-6-10-4-11-13(6)7/h3-4H,2,9H2.
What are the key properties of 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile?
2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile has a molecular weight of 206.23 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 3840900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).