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

C9H12N6S — CID 170791271

IUPAC2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane
SMILESCC.N#CCSc1nc(N)cc2ncnn12
InChIInChI=1S/C7H6N6S.C2H6/c8-1-2-14-7-12-5(9)3-6-10-4-11-13(6)7;1-2/h3-4H,2,9H2;1-2H3
InChIKeyMMGRYHLYZQXUOO-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.35
Rot. Bonds2

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

2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane (PubChem CID 170791271) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane
PubChem CID170791271
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane
SMILESCC.N#CCSc1nc(N)cc2ncnn12
InChIInChI=1S/C7H6N6S.C2H6/c8-1-2-14-7-12-5(9)3-6-10-4-11-13(6)7;1-2/h3-4H,2,9H2;1-2H3
InChIKeyMMGRYHLYZQXUOO-UHFFFAOYSA-N
XLogP1.35
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.35
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;ethane?
The IUPAC name of 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane (CID 170791271) is 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane.
What is the SMILES notation for 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane?
The canonical SMILES for 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane is CC.N#CCSc1nc(N)cc2ncnn12.
What is the InChIKey of 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane?
The InChIKey is MMGRYHLYZQXUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6S.C2H6/c8-1-2-14-7-12-5(9)3-6-10-4-11-13(6)7;1-2/h3-4H,2,9H2;1-2H3.
What are the key properties of 2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane?
2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile;ethane has a molecular weight of 236.30 g/mol, XLogP of 1.35, 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;ethane is sourced from PubChem (CID 170791271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).