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

C12H11N5O2S — CID 110401105

IUPACphenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
SMILESCc1nnc2sc(CNC(=O)Oc3ccccc3)nn12
InChIInChI=1S/C12H11N5O2S/c1-8-14-15-11-17(8)16-10(20-11)7-13-12(18)19-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,18)
InChIKeyCBXRCTQTRPNBQL-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.78
Rot. Bonds3

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

phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate (PubChem CID 110401105) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
PubChem CID110401105
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Namephenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate
SMILESCc1nnc2sc(CNC(=O)Oc3ccccc3)nn12
InChIInChI=1S/C12H11N5O2S/c1-8-14-15-11-17(8)16-10(20-11)7-13-12(18)19-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,18)
InChIKeyCBXRCTQTRPNBQL-UHFFFAOYSA-N
XLogP1.78
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The IUPAC name of phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate (CID 110401105) is phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate.
What is the SMILES notation for phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The canonical SMILES for phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate is Cc1nnc2sc(CNC(=O)Oc3ccccc3)nn12.
What is the InChIKey of phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
The InChIKey is CBXRCTQTRPNBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-8-14-15-11-17(8)16-10(20-11)7-13-12(18)19-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,18).
What are the key properties of phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate?
phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate has a molecular weight of 289.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]carbamate is sourced from PubChem (CID 110401105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).