5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole

C23H17N7O2S — CID 2459638

IUPAC5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2Sc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H17N7O2S/c1-3-9-16(10-4-1)29-21(20-15-31-18-13-7-8-14-19(18)32-20)24-25-22(29)33-23-26-27-28-30(23)17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m1/s1
InChIKeyABCOAMROESOQPZ-HXUWFJFHSA-N
MW455.50 g/mol
LogP3.91
Rot. Bonds5

About 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole

5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole (PubChem CID 2459638) has the molecular formula C23H17N7O2S and a molecular weight of 455.50 g/mol. Its IUPAC name is 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
PubChem CID2459638
Molecular FormulaC23H17N7O2S
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC Name5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2Sc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H17N7O2S/c1-3-9-16(10-4-1)29-21(20-15-31-18-13-7-8-14-19(18)32-20)24-25-22(29)33-23-26-27-28-30(23)17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m1/s1
InChIKeyABCOAMROESOQPZ-HXUWFJFHSA-N
XLogP3.91
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole (CID 2459638) is 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole is c1ccc(-n2nnnc2Sc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1.
What is the InChIKey of 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole?
The InChIKey is ABCOAMROESOQPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17N7O2S/c1-3-9-16(10-4-1)29-21(20-15-31-18-13-7-8-14-19(18)32-20)24-25-22(29)33-23-26-27-28-30(23)17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m1/s1.
What are the key properties of 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole?
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole has a molecular weight of 455.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 2459638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).