3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole

C11H18ClN3OS — CID 59150490

IUPAC3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1C1CCOCC1
InChIInChI=1S/C11H18ClN3OS/c1-15-10(9-3-6-16-7-4-9)13-14-11(15)17-8-2-5-12/h9H,2-8H2,1H3
InChIKeyWMMGJGPLJVAJQR-UHFFFAOYSA-N
MW275.81 g/mol
LogP2.43
Rot. Bonds5

About 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole

3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 59150490) has the molecular formula C11H18ClN3OS and a molecular weight of 275.81 g/mol. Its IUPAC name is 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID59150490
Molecular FormulaC11H18ClN3OS
Molecular Weight275.81 g/mol
Exact Mass275.09
IUPAC Name3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1C1CCOCC1
InChIInChI=1S/C11H18ClN3OS/c1-15-10(9-3-6-16-7-4-9)13-14-11(15)17-8-2-5-12/h9H,2-8H2,1H3
InChIKeyWMMGJGPLJVAJQR-UHFFFAOYSA-N
XLogP2.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.81
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole (CID 59150490) is 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole is Cn1c(SCCCCl)nnc1C1CCOCC1.
What is the InChIKey of 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is WMMGJGPLJVAJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-15-10(9-3-6-16-7-4-9)13-14-11(15)17-8-2-5-12/h9H,2-8H2,1H3.
What are the key properties of 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole?
3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 275.81 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfanyl)-4-methyl-5-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 59150490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).