4-(2-chloroethylsulfanylmethyl)-2-methyltriazole

C6H10ClN3S — CID 130592344

IUPAC4-(2-chloroethylsulfanylmethyl)-2-methyltriazole
SMILESCn1ncc(CSCCCl)n1
InChIInChI=1S/C6H10ClN3S/c1-10-8-4-6(9-10)5-11-3-2-7/h4H,2-3,5H2,1H3
InChIKeyQENZUZFONCOFFD-UHFFFAOYSA-N
MW191.69 g/mol
LogP1.29
Rot. Bonds4

About 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole

4-(2-chloroethylsulfanylmethyl)-2-methyltriazole (PubChem CID 130592344) has the molecular formula C6H10ClN3S and a molecular weight of 191.69 g/mol. Its IUPAC name is 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole.

Molecular Properties

Compound Name4-(2-chloroethylsulfanylmethyl)-2-methyltriazole
PubChem CID130592344
Molecular FormulaC6H10ClN3S
Molecular Weight191.69 g/mol
Exact Mass191.03
IUPAC Name4-(2-chloroethylsulfanylmethyl)-2-methyltriazole
SMILESCn1ncc(CSCCCl)n1
InChIInChI=1S/C6H10ClN3S/c1-10-8-4-6(9-10)5-11-3-2-7/h4H,2-3,5H2,1H3
InChIKeyQENZUZFONCOFFD-UHFFFAOYSA-N
XLogP1.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.69
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole?
The IUPAC name of 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole (CID 130592344) is 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole.
What is the SMILES notation for 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole?
The canonical SMILES for 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole is Cn1ncc(CSCCCl)n1.
What is the InChIKey of 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole?
The InChIKey is QENZUZFONCOFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3S/c1-10-8-4-6(9-10)5-11-3-2-7/h4H,2-3,5H2,1H3.
What are the key properties of 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole?
4-(2-chloroethylsulfanylmethyl)-2-methyltriazole has a molecular weight of 191.69 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfanylmethyl)-2-methyltriazole is sourced from PubChem (CID 130592344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).