2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine

C16H23N5O2S — CID 53301304

IUPAC2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
SMILESCCN(C)C1CN(Cc2cn(Cc3ccccc3)nn2)S(=O)(=O)C1
InChIInChI=1S/C16H23N5O2S/c1-3-19(2)16-12-21(24(22,23)13-16)11-15-10-20(18-17-15)9-14-7-5-4-6-8-14/h4-8,10,16H,3,9,11-13H2,1-2H3
InChIKeyIPIXHUGXGVVRSU-UHFFFAOYSA-N
MW349.46 g/mol
LogP0.79
Rot. Bonds6

About 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine

2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine (PubChem CID 53301304) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine.

Molecular Properties

Compound Name2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
PubChem CID53301304
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
SMILESCCN(C)C1CN(Cc2cn(Cc3ccccc3)nn2)S(=O)(=O)C1
InChIInChI=1S/C16H23N5O2S/c1-3-19(2)16-12-21(24(22,23)13-16)11-15-10-20(18-17-15)9-14-7-5-4-6-8-14/h4-8,10,16H,3,9,11-13H2,1-2H3
InChIKeyIPIXHUGXGVVRSU-UHFFFAOYSA-N
XLogP0.79
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine?
The IUPAC name of 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine (CID 53301304) is 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine.
What is the SMILES notation for 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine?
The canonical SMILES for 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine is CCN(C)C1CN(Cc2cn(Cc3ccccc3)nn2)S(=O)(=O)C1.
What is the InChIKey of 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine?
The InChIKey is IPIXHUGXGVVRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-19(2)16-12-21(24(22,23)13-16)11-15-10-20(18-17-15)9-14-7-5-4-6-8-14/h4-8,10,16H,3,9,11-13H2,1-2H3.
What are the key properties of 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine?
2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine has a molecular weight of 349.46 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine is sourced from PubChem (CID 53301304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).