2-sulfanyl-2-(triazol-1-yl)acetonitrile

C4H4N4S — CID 135340388

IUPAC2-sulfanyl-2-(triazol-1-yl)acetonitrile
SMILESN#CC(S)n1ccnn1
InChIInChI=1S/C4H4N4S/c5-3-4(9)8-2-1-6-7-8/h1-2,4,9H
InChIKeyVMQQJZGJELXSJG-UHFFFAOYSA-N
MW140.17 g/mol
LogP0.23
Rot. Bonds1

About 2-sulfanyl-2-(triazol-1-yl)acetonitrile

2-sulfanyl-2-(triazol-1-yl)acetonitrile (PubChem CID 135340388) has the molecular formula C4H4N4S and a molecular weight of 140.17 g/mol. Its IUPAC name is 2-sulfanyl-2-(triazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-sulfanyl-2-(triazol-1-yl)acetonitrile
PubChem CID135340388
Molecular FormulaC4H4N4S
Molecular Weight140.17 g/mol
Exact Mass140.02
IUPAC Name2-sulfanyl-2-(triazol-1-yl)acetonitrile
SMILESN#CC(S)n1ccnn1
InChIInChI=1S/C4H4N4S/c5-3-4(9)8-2-1-6-7-8/h1-2,4,9H
InChIKeyVMQQJZGJELXSJG-UHFFFAOYSA-N
XLogP0.23
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile
CID 146591682
2-amino-2-(triazol-1-yl)ethanol
CID 174538869
(2S)-2-methyl-3-(triazol-1-yl)propanenitrile
CID 170631739
CID 143951776
CID 143951776
1-[(1S)-1-phenylethyl]triazole
CID 175706857
2,3-bis(triazol-1-yl)propan-1-ol
CID 118272391
N,N-diethyl-1-(triazol-1-yl)propan-1-amine
CID 91155754
fluoroform;1-methyltriazole
CID 174723397
silver 1-sulfanyltriazole
CID 22237742
2-[bis(1H-imidazol-2-yl)methyl]-1H-imidazole;1-[bis(triazol-1-yl)methyl]triazole
CID 23295374
methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate
CID 99737599
2-amino-2-sulfanylacetonitrile
CID 57435249

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-2-(triazol-1-yl)acetonitrile?
The IUPAC name of 2-sulfanyl-2-(triazol-1-yl)acetonitrile (CID 135340388) is 2-sulfanyl-2-(triazol-1-yl)acetonitrile.
What is the SMILES notation for 2-sulfanyl-2-(triazol-1-yl)acetonitrile?
The canonical SMILES for 2-sulfanyl-2-(triazol-1-yl)acetonitrile is N#CC(S)n1ccnn1.
What is the InChIKey of 2-sulfanyl-2-(triazol-1-yl)acetonitrile?
The InChIKey is VMQQJZGJELXSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4S/c5-3-4(9)8-2-1-6-7-8/h1-2,4,9H.
What are the key properties of 2-sulfanyl-2-(triazol-1-yl)acetonitrile?
2-sulfanyl-2-(triazol-1-yl)acetonitrile has a molecular weight of 140.17 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-2-(triazol-1-yl)acetonitrile is sourced from PubChem (CID 135340388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).