3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole

C14H16ClN3OS — CID 71981793

IUPAC3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole
SMILESCn1c(C2CC2)nnc1S(=O)CCc1ccccc1Cl
InChIInChI=1S/C14H16ClN3OS/c1-18-13(11-6-7-11)16-17-14(18)20(19)9-8-10-4-2-3-5-12(10)15/h2-5,11H,6-9H2,1H3
InChIKeyJQJDMPUWZDHUED-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.70
Rot. Bonds5

About 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole

3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole (PubChem CID 71981793) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole
PubChem CID71981793
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole
SMILESCn1c(C2CC2)nnc1S(=O)CCc1ccccc1Cl
InChIInChI=1S/C14H16ClN3OS/c1-18-13(11-6-7-11)16-17-14(18)20(19)9-8-10-4-2-3-5-12(10)15/h2-5,11H,6-9H2,1H3
InChIKeyJQJDMPUWZDHUED-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole (CID 71981793) is 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole is Cn1c(C2CC2)nnc1S(=O)CCc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole?
The InChIKey is JQJDMPUWZDHUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-18-13(11-6-7-11)16-17-14(18)20(19)9-8-10-4-2-3-5-12(10)15/h2-5,11H,6-9H2,1H3.
What are the key properties of 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole?
3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole has a molecular weight of 309.82 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethylsulfinyl]-5-cyclopropyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 71981793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).