2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile

C7H6N6OS — CID 135498159

IUPAC2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc2[nH]c(=O)cc(N)n12
InChIInChI=1S/C7H6N6OS/c8-1-2-15-7-12-11-6-10-5(14)3-4(9)13(6)7/h3H,2,9H2,(H,10,11,14)
InChIKeyUPTCPLAJBGGGDV-UHFFFAOYSA-N
MW222.23 g/mol
LogP-0.38
Rot. Bonds2

About 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile

2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile (PubChem CID 135498159) has the molecular formula C7H6N6OS and a molecular weight of 222.23 g/mol. Its IUPAC name is 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
PubChem CID135498159
Molecular FormulaC7H6N6OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc2[nH]c(=O)cc(N)n12
InChIInChI=1S/C7H6N6OS/c8-1-2-15-7-12-11-6-10-5(14)3-4(9)13(6)7/h3H,2,9H2,(H,10,11,14)
InChIKeyUPTCPLAJBGGGDV-UHFFFAOYSA-N
XLogP-0.38
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 135429264
N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 135429269
5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732017
ethyl 2-[[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 135429260
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 121238705
ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
CID 135732057
3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136637186
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135986180
N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637022
2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 9145929
3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732004
N-tert-butyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637041

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile (CID 135498159) is 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc2[nH]c(=O)cc(N)n12.
What is the InChIKey of 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile?
The InChIKey is UPTCPLAJBGGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6OS/c8-1-2-15-7-12-11-6-10-5(14)3-4(9)13(6)7/h3H,2,9H2,(H,10,11,14).
What are the key properties of 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile?
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile has a molecular weight of 222.23 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 135498159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).