3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride

C7H13Cl2N3S — CID 22938868

IUPAC3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride
SMILESCCCn1c(CCl)nnc1SC.Cl
InChIInChI=1S/C7H12ClN3S.ClH/c1-3-4-11-6(5-8)9-10-7(11)12-2;/h3-5H2,1-2H3;1H
InChIKeyOGOCKQBMAVMIDJ-UHFFFAOYSA-N
MW242.17 g/mol
LogP2.57
Rot. Bonds4

About 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride

3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride (PubChem CID 22938868) has the molecular formula C7H13Cl2N3S and a molecular weight of 242.17 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride
PubChem CID22938868
Molecular FormulaC7H13Cl2N3S
Molecular Weight242.17 g/mol
Exact Mass241.02
IUPAC Name3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride
SMILESCCCn1c(CCl)nnc1SC.Cl
InChIInChI=1S/C7H12ClN3S.ClH/c1-3-4-11-6(5-8)9-10-7(11)12-2;/h3-5H2,1-2H3;1H
InChIKeyOGOCKQBMAVMIDJ-UHFFFAOYSA-N
XLogP2.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride (CID 22938868) is 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride is CCCn1c(CCl)nnc1SC.Cl.
What is the InChIKey of 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride?
The InChIKey is OGOCKQBMAVMIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3S.ClH/c1-3-4-11-6(5-8)9-10-7(11)12-2;/h3-5H2,1-2H3;1H.
What are the key properties of 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride has a molecular weight of 242.17 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 22938868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).