1-(2-ethylsulfanylethyl)-1,2,4-triazole

C6H11N3S — CID 115773467

IUPAC1-(2-ethylsulfanylethyl)-1,2,4-triazole
SMILESCCSCCn1cncn1
InChIInChI=1S/C6H11N3S/c1-2-10-4-3-9-6-7-5-8-9/h5-6H,2-4H2,1H3
InChIKeyPBQPNBSXOURJST-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.03
Rot. Bonds4

About 1-(2-ethylsulfanylethyl)-1,2,4-triazole

1-(2-ethylsulfanylethyl)-1,2,4-triazole (PubChem CID 115773467) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-1,2,4-triazole
PubChem CID115773467
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name1-(2-ethylsulfanylethyl)-1,2,4-triazole
SMILESCCSCCn1cncn1
InChIInChI=1S/C6H11N3S/c1-2-10-4-3-9-6-7-5-8-9/h5-6H,2-4H2,1H3
InChIKeyPBQPNBSXOURJST-UHFFFAOYSA-N
XLogP1.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylpropyl)-1,2,4-triazole
CID 115651022
2-(1,2,4-triazol-1-yl)ethanamine
CID 3039957
1-(2-fluoroethyl)-1,2,4-triazole
CID 18406854
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
1-(3-ethylsulfonylpropyl)-1,2,4-triazole
CID 65097350
1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562960
1-[2-(2-methylphenyl)ethyl]-1,2,4-triazole
CID 173307383
1-[3-(trifluoromethyl)pentyl]-1,2,4-triazole
CID 156564000
2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 65251808
N-methyl-5-(1,2,4-triazol-1-yl)pentan-1-amine
CID 62449237
1,2,4-triazol-1-ylmethylphosphane
CID 67877171

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)-1,2,4-triazole?
The IUPAC name of 1-(2-ethylsulfanylethyl)-1,2,4-triazole (CID 115773467) is 1-(2-ethylsulfanylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-1,2,4-triazole is CCSCCn1cncn1.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-1,2,4-triazole?
The InChIKey is PBQPNBSXOURJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-2-10-4-3-9-6-7-5-8-9/h5-6H,2-4H2,1H3.
What are the key properties of 1-(2-ethylsulfanylethyl)-1,2,4-triazole?
1-(2-ethylsulfanylethyl)-1,2,4-triazole has a molecular weight of 157.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-1,2,4-triazole is sourced from PubChem (CID 115773467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).