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

C9H16ClN3S — CID 22938694

IUPAC3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCSc1nnc(CCl)n1CC(C)C
InChIInChI=1S/C9H16ClN3S/c1-4-14-9-12-11-8(5-10)13(9)6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyLWOYAQOCMDSVNB-UHFFFAOYSA-N
MW233.77 g/mol
LogP2.78
Rot. Bonds5

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

3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 22938694) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is 3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID22938694
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC Name3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCSc1nnc(CCl)n1CC(C)C
InChIInChI=1S/C9H16ClN3S/c1-4-14-9-12-11-8(5-10)13(9)6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyLWOYAQOCMDSVNB-UHFFFAOYSA-N
XLogP2.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 52.78
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-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole (CID 22938694) is 3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole is CCSc1nnc(CCl)n1CC(C)C.
What is the InChIKey of 3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is LWOYAQOCMDSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S/c1-4-14-9-12-11-8(5-10)13(9)6-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 233.77 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 22938694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).