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

C8H12N4OS — CID 3228158

IUPAC2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOCCn1c(C)nnc1SCC#N
InChIInChI=1S/C8H12N4OS/c1-7-10-11-8(14-6-3-9)12(7)4-5-13-2/h4-6H2,1-2H3
InChIKeySUIPXJJHSYXMGN-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.85
Rot. Bonds5

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

2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3228158) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3228158
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOCCn1c(C)nnc1SCC#N
InChIInChI=1S/C8H12N4OS/c1-7-10-11-8(14-6-3-9)12(7)4-5-13-2/h4-6H2,1-2H3
InChIKeySUIPXJJHSYXMGN-UHFFFAOYSA-N
XLogP0.85
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3228158) is 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COCCn1c(C)nnc1SCC#N.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is SUIPXJJHSYXMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-7-10-11-8(14-6-3-9)12(7)4-5-13-2/h4-6H2,1-2H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 212.28 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3228158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).