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

C7H6N6S — CID 171977996

IUPAC2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile
SMILESN#CCSc1cc2ncnn2c(N)n1
InChIInChI=1S/C7H6N6S/c8-1-2-14-6-3-5-10-4-11-13(5)7(9)12-6/h3-4H,2H2,(H2,9,12)
InChIKeyMKQLJYLXEAKJGS-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.32
Rot. Bonds2

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

2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile (PubChem CID 171977996) has the molecular formula C7H6N6S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile
PubChem CID171977996
Molecular FormulaC7H6N6S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile
SMILESN#CCSc1cc2ncnn2c(N)n1
InChIInChI=1S/C7H6N6S/c8-1-2-14-6-3-5-10-4-11-13(5)7(9)12-6/h3-4H,2H2,(H2,9,12)
InChIKeyMKQLJYLXEAKJGS-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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Related Compounds

2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetamide
CID 1491850
2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile
CID 43840430
5-(7-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-4-methylpyridine-2-carbonitrile
CID 122540688
2-(6-fluoro-4-methylquinolin-2-yl)sulfanylacetonitrile
CID 43840437
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile
CID 42103954
4-amino-7-bromopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130362883
2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile
CID 22695403
2-(5-amino-2-chloro-4-ethylphenyl)sulfanylacetonitrile
CID 91881699
2,4-difluoro-6-methylpyrimidine;N-(2-fluoro-6-methylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 159003023
2-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetonitrile
CID 83814255
4-amino-6-methylsulfanylpyrimidine-5-carbonitrile
CID 83815913
N-[5-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetamide
CID 122540630

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile (CID 171977996) is 2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile is N#CCSc1cc2ncnn2c(N)n1.
What is the InChIKey of 2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile?
The InChIKey is MKQLJYLXEAKJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6S/c8-1-2-14-6-3-5-10-4-11-13(5)7(9)12-6/h3-4H,2H2,(H2,9,12).
What are the key properties of 2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile?
2-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-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-[(5-amino-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 171977996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).