2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile

C6H6N4OS — CID 137030713

IUPAC2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
SMILESCc1nnc(SCC#N)[nH]c1=O
InChIInChI=1S/C6H6N4OS/c1-4-5(11)8-6(10-9-4)12-3-2-7/h3H2,1H3,(H,8,10,11)
InChIKeyLXZQULCZLRGFAV-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.09
Rot. Bonds2

About 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile

2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile (PubChem CID 137030713) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
PubChem CID137030713
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
SMILESCc1nnc(SCC#N)[nH]c1=O
InChIInChI=1S/C6H6N4OS/c1-4-5(11)8-6(10-9-4)12-3-2-7/h3H2,1H3,(H,8,10,11)
InChIKeyLXZQULCZLRGFAV-UHFFFAOYSA-N
XLogP0.09
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135453711
6-methyl-3-[(2,4,5-trimethylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135516942
6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135399067
6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135449345
N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135655938
N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135456372
6-methyl-3-(2-morpholin-4-ylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 136687665
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 135760631
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
N-(4-acetylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135437935
N-[4-(dimethylamino)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135427780
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135466668

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile (CID 137030713) is 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile is Cc1nnc(SCC#N)[nH]c1=O.
What is the InChIKey of 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile?
The InChIKey is LXZQULCZLRGFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-4-5(11)8-6(10-9-4)12-3-2-7/h3H2,1H3,(H,8,10,11).
What are the key properties of 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile?
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile has a molecular weight of 182.21 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 137030713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).