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

C7H12ClN3S — CID 22938869

IUPAC3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1SC
InChIInChI=1S/C7H12ClN3S/c1-3-4-11-6(5-8)9-10-7(11)12-2/h3-5H2,1-2H3
InChIKeyFLOOMNBFCCXPOX-UHFFFAOYSA-N
MW205.71 g/mol
LogP2.15
Rot. Bonds4

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

3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole (PubChem CID 22938869) has the molecular formula C7H12ClN3S and a molecular weight of 205.71 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole
PubChem CID22938869
Molecular FormulaC7H12ClN3S
Molecular Weight205.71 g/mol
Exact Mass205.04
IUPAC Name3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1SC
InChIInChI=1S/C7H12ClN3S/c1-3-4-11-6(5-8)9-10-7(11)12-2/h3-5H2,1-2H3
InChIKeyFLOOMNBFCCXPOX-UHFFFAOYSA-N
XLogP2.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 52.15
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?
The IUPAC name of 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole (CID 22938869) is 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1SC.
What is the InChIKey of 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole?
The InChIKey is FLOOMNBFCCXPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3S/c1-3-4-11-6(5-8)9-10-7(11)12-2/h3-5H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole?
3-(chloromethyl)-5-methylsulfanyl-4-propyl-1,2,4-triazole has a molecular weight of 205.71 g/mol, XLogP of 2.15, 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 is sourced from PubChem (CID 22938869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).