phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate

C13H13N5O2S — CID 110400938

IUPACphenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate
SMILESCc1nnc2sc(CCNC(=O)Oc3ccccc3)nn12
InChIInChI=1S/C13H13N5O2S/c1-9-15-16-12-18(9)17-11(21-12)7-8-14-13(19)20-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,19)
InChIKeyVESVEWVSGDXLRW-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.83
Rot. Bonds4

About phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate

phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate (PubChem CID 110400938) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate
PubChem CID110400938
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Namephenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate
SMILESCc1nnc2sc(CCNC(=O)Oc3ccccc3)nn12
InChIInChI=1S/C13H13N5O2S/c1-9-15-16-12-18(9)17-11(21-12)7-8-14-13(19)20-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,19)
InChIKeyVESVEWVSGDXLRW-UHFFFAOYSA-N
XLogP1.83
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate?
The IUPAC name of phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate (CID 110400938) is phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate.
What is the SMILES notation for phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate?
The canonical SMILES for phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate is Cc1nnc2sc(CCNC(=O)Oc3ccccc3)nn12.
What is the InChIKey of phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate?
The InChIKey is VESVEWVSGDXLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-9-15-16-12-18(9)17-11(21-12)7-8-14-13(19)20-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,19).
What are the key properties of phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate?
phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate has a molecular weight of 303.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]carbamate is sourced from PubChem (CID 110400938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).