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

C6H8N4S — CID 3228153

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCc1nnc(SCC#N)n1C
InChIInChI=1S/C6H8N4S/c1-5-8-9-6(10(5)2)11-4-3-7/h4H2,1-2H3
InChIKeyIPQBAYISRVLBNK-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.74
Rot. Bonds2

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 3228153) has the molecular formula C6H8N4S and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID3228153
Molecular FormulaC6H8N4S
Molecular Weight168.22 g/mol
Exact Mass168.05
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESCc1nnc(SCC#N)n1C
InChIInChI=1S/C6H8N4S/c1-5-8-9-6(10(5)2)11-4-3-7/h4H2,1-2H3
InChIKeyIPQBAYISRVLBNK-UHFFFAOYSA-N
XLogP0.74
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 3228153) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is Cc1nnc(SCC#N)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is IPQBAYISRVLBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S/c1-5-8-9-6(10(5)2)11-4-3-7/h4H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 168.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 3228153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).