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

C16H19Cl2N3S — CID 21373737

IUPAC4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Cl)cc2Cl)n1C1CCCCC1
InChIInChI=1S/C16H19Cl2N3S/c1-11-19-20-16(21(11)14-5-3-2-4-6-14)22-10-12-7-8-13(17)9-15(12)18/h7-9,14H,2-6,10H2,1H3
InChIKeyDEYCXCCZFFVHEE-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.69
Rot. Bonds4

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

4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 21373737) has the molecular formula C16H19Cl2N3S and a molecular weight of 356.32 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID21373737
Molecular FormulaC16H19Cl2N3S
Molecular Weight356.32 g/mol
Exact Mass355.07
IUPAC Name4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Cl)cc2Cl)n1C1CCCCC1
InChIInChI=1S/C16H19Cl2N3S/c1-11-19-20-16(21(11)14-5-3-2-4-6-14)22-10-12-7-8-13(17)9-15(12)18/h7-9,14H,2-6,10H2,1H3
InChIKeyDEYCXCCZFFVHEE-UHFFFAOYSA-N
XLogP5.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (CID 21373737) is 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is Cc1nnc(SCc2ccc(Cl)cc2Cl)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is DEYCXCCZFFVHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3S/c1-11-19-20-16(21(11)14-5-3-2-4-6-14)22-10-12-7-8-13(17)9-15(12)18/h7-9,14H,2-6,10H2,1H3.
What are the key properties of 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 356.32 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 21373737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).