4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole

C22H23N3O3S — CID 7212037

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(SC[C@H]3CCCCO3)n2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-6-17(7-3-1)21-23-24-22(29-14-18-8-4-5-11-26-18)25(21)13-16-9-10-19-20(12-16)28-15-27-19/h1-3,6-7,9-10,12,18H,4-5,8,11,13-15H2/t18-/m1/s1
InChIKeyDRUAJGXNUNTPNX-GOSISDBHSA-N
MW409.51 g/mol
LogP4.38
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole

4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 7212037) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID7212037
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(SC[C@H]3CCCCO3)n2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-6-17(7-3-1)21-23-24-22(29-14-18-8-4-5-11-26-18)25(21)13-16-9-10-19-20(12-16)28-15-27-19/h1-3,6-7,9-10,12,18H,4-5,8,11,13-15H2/t18-/m1/s1
InChIKeyDRUAJGXNUNTPNX-GOSISDBHSA-N
XLogP4.38
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 7212037) is 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole is c1ccc(-c2nnc(SC[C@H]3CCCCO3)n2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is DRUAJGXNUNTPNX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-6-17(7-3-1)21-23-24-22(29-14-18-8-4-5-11-26-18)25(21)13-16-9-10-19-20(12-16)28-15-27-19/h1-3,6-7,9-10,12,18H,4-5,8,11,13-15H2/t18-/m1/s1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 409.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 7212037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).