3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole

C15H15Cl2N3S — CID 130364519

IUPAC3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESClc1cccc(CSc2nnc(C3CC3)n2C2CC2)c1Cl
InChIInChI=1S/C15H15Cl2N3S/c16-12-3-1-2-10(13(12)17)8-21-15-19-18-14(9-4-5-9)20(15)11-6-7-11/h1-3,9,11H,4-8H2
InChIKeyCVYTUNXLNSMHBJ-UHFFFAOYSA-N
MW340.28 g/mol
LogP5.09
Rot. Bonds5

About 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole

3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 130364519) has the molecular formula C15H15Cl2N3S and a molecular weight of 340.28 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID130364519
Molecular FormulaC15H15Cl2N3S
Molecular Weight340.28 g/mol
Exact Mass339.04
IUPAC Name3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESClc1cccc(CSc2nnc(C3CC3)n2C2CC2)c1Cl
InChIInChI=1S/C15H15Cl2N3S/c16-12-3-1-2-10(13(12)17)8-21-15-19-18-14(9-4-5-9)20(15)11-6-7-11/h1-3,9,11H,4-8H2
InChIKeyCVYTUNXLNSMHBJ-UHFFFAOYSA-N
XLogP5.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.28
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole (CID 130364519) is 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole is Clc1cccc(CSc2nnc(C3CC3)n2C2CC2)c1Cl.
What is the InChIKey of 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is CVYTUNXLNSMHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S/c16-12-3-1-2-10(13(12)17)8-21-15-19-18-14(9-4-5-9)20(15)11-6-7-11/h1-3,9,11H,4-8H2.
What are the key properties of 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole?
3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 340.28 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 130364519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).