2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

C12H15N5O2S — CID 56675656

IUPAC2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S1(=O)NCCN1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H15N5O2S/c18-20(19)13-6-7-17(20)10-12-9-16(15-14-12)8-11-4-2-1-3-5-11/h1-5,9,13H,6-8,10H2
InChIKeyFFTRJVZCDAUSGN-UHFFFAOYSA-N
MW293.35 g/mol
LogP-0.02
Rot. Bonds4

About 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 56675656) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID56675656
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S1(=O)NCCN1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H15N5O2S/c18-20(19)13-6-7-17(20)10-12-9-16(15-14-12)8-11-4-2-1-3-5-11/h1-5,9,13H,6-8,10H2
InChIKeyFFTRJVZCDAUSGN-UHFFFAOYSA-N
XLogP-0.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (CID 56675656) is 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is O=S1(=O)NCCN1Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is FFTRJVZCDAUSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c18-20(19)13-6-7-17(20)10-12-9-16(15-14-12)8-11-4-2-1-3-5-11/h1-5,9,13H,6-8,10H2.
What are the key properties of 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 293.35 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyltriazol-4-yl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 56675656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).