2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

C6H9N5S — CID 9145929

IUPAC2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCCn1c(N)nnc1SCC#N
InChIInChI=1S/C6H9N5S/c1-2-11-5(8)9-10-6(11)12-4-3-7/h2,4H2,1H3,(H2,8,9)
InChIKeyQFERGPDECSKNTM-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.50
Rot. Bonds3

About 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 9145929) has the molecular formula C6H9N5S and a molecular weight of 183.24 g/mol. Its IUPAC name is 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID9145929
Molecular FormulaC6H9N5S
Molecular Weight183.24 g/mol
Exact Mass183.06
IUPAC Name2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCCn1c(N)nnc1SCC#N
InChIInChI=1S/C6H9N5S/c1-2-11-5(8)9-10-6(11)12-4-3-7/h2,4H2,1H3,(H2,8,9)
InChIKeyQFERGPDECSKNTM-UHFFFAOYSA-N
XLogP0.50
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 63313826
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3168318
ethyl 4-acetyl-2-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]-5-methylfuran-3-carboxylate
CID 46306292
4-[5-(cyanomethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 23761296
2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3529193
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 3228152
2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 46306160
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3170229
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-cyclohexylpropanamide
CID 46306161
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 17137282
2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetonitrile
CID 135498159
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 9145929) is 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is CCn1c(N)nnc1SCC#N.
What is the InChIKey of 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is QFERGPDECSKNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5S/c1-2-11-5(8)9-10-6(11)12-4-3-7/h2,4H2,1H3,(H2,8,9).
What are the key properties of 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 183.24 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 9145929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).