3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole

C8H13Cl2N3S — CID 23459266

IUPAC3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nnc(CCl)n1CCCCl
InChIInChI=1S/C8H13Cl2N3S/c1-2-14-8-12-11-7(6-10)13(8)5-3-4-9/h2-6H2,1H3
InChIKeyKPQYRWVBEBZVKB-UHFFFAOYSA-N
MW254.19 g/mol
LogP2.76
Rot. Bonds6

About 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole

3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole (PubChem CID 23459266) has the molecular formula C8H13Cl2N3S and a molecular weight of 254.19 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole
PubChem CID23459266
Molecular FormulaC8H13Cl2N3S
Molecular Weight254.19 g/mol
Exact Mass253.02
IUPAC Name3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nnc(CCl)n1CCCCl
InChIInChI=1S/C8H13Cl2N3S/c1-2-14-8-12-11-7(6-10)13(8)5-3-4-9/h2-6H2,1H3
InChIKeyKPQYRWVBEBZVKB-UHFFFAOYSA-N
XLogP2.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 52.76
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)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole (CID 23459266) is 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole is CCSc1nnc(CCl)n1CCCCl.
What is the InChIKey of 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole?
The InChIKey is KPQYRWVBEBZVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2N3S/c1-2-14-8-12-11-7(6-10)13(8)5-3-4-9/h2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole?
3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole has a molecular weight of 254.19 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(3-chloropropyl)-5-ethylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 23459266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).