3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C20H21Cl2N3S — CID 2048336

IUPAC3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21Cl2N3S/c1-20(2,3)14-10-8-13(9-11-14)18-23-24-19(25(18)4)26-12-15-16(21)6-5-7-17(15)22/h5-11H,12H2,1-4H3
InChIKeyGCNASDGHDDHXNA-UHFFFAOYSA-N
MW406.38 g/mol
LogP6.38
Rot. Bonds4

About 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 2048336) has the molecular formula C20H21Cl2N3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID2048336
Molecular FormulaC20H21Cl2N3S
Molecular Weight406.38 g/mol
Exact Mass405.08
IUPAC Name3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21Cl2N3S/c1-20(2,3)14-10-8-13(9-11-14)18-23-24-19(25(18)4)26-12-15-16(21)6-5-7-17(15)22/h5-11H,12H2,1-4H3
InChIKeyGCNASDGHDDHXNA-UHFFFAOYSA-N
XLogP6.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 2048336) is 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is GCNASDGHDDHXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3S/c1-20(2,3)14-10-8-13(9-11-14)18-23-24-19(25(18)4)26-12-15-16(21)6-5-7-17(15)22/h5-11H,12H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 406.38 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 2048336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).