3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole

C22H25N3O2S — CID 2821715

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C22H25N3O2S/c1-22(2,3)16-11-9-15(10-12-16)14-28-21-24-23-20(25(21)4)19-13-26-17-7-5-6-8-18(17)27-19/h5-12,19H,13-14H2,1-4H3
InChIKeyITONUYDDQFTXSQ-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.92
Rot. Bonds4

About 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole

3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole (PubChem CID 2821715) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
PubChem CID2821715
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C22H25N3O2S/c1-22(2,3)16-11-9-15(10-12-16)14-28-21-24-23-20(25(21)4)19-13-26-17-7-5-6-8-18(17)27-19/h5-12,19H,13-14H2,1-4H3
InChIKeyITONUYDDQFTXSQ-UHFFFAOYSA-N
XLogP4.92
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole (CID 2821715) is 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C1COc2ccccc2O1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The InChIKey is ITONUYDDQFTXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-22(2,3)16-11-9-15(10-12-16)14-28-21-24-23-20(25(21)4)19-13-26-17-7-5-6-8-18(17)27-19/h5-12,19H,13-14H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole has a molecular weight of 395.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 2821715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).