3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H14N10S — CID 169343739

IUPAC3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCc1nnc2sc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3C)nn12
InChIInChI=1S/C16H14N10S/c1-3-13-19-22-16-26(13)23-15(27-16)11-5-4-6-12(9(11)2)18-8-10(7-17)14-20-24-25-21-14/h4-6,8,18H,3H2,1-2H3,(H,20,21,24,25)
InChIKeyVIUDRLQNRWTKTG-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.21
Rot. Bonds5

About 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343739) has the molecular formula C16H14N10S and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343739
Molecular FormulaC16H14N10S
Molecular Weight378.43 g/mol
Exact Mass378.11
IUPAC Name3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCc1nnc2sc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3C)nn12
InChIInChI=1S/C16H14N10S/c1-3-13-19-22-16-26(13)23-15(27-16)11-5-4-6-12(9(11)2)18-8-10(7-17)14-20-24-25-21-14/h4-6,8,18H,3H2,1-2H3,(H,20,21,24,25)
InChIKeyVIUDRLQNRWTKTG-UHFFFAOYSA-N
XLogP2.21
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343739) is 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCc1nnc2sc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3C)nn12.
What is the InChIKey of 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VIUDRLQNRWTKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N10S/c1-3-13-19-22-16-26(13)23-15(27-16)11-5-4-6-12(9(11)2)18-8-10(7-17)14-20-24-25-21-14/h4-6,8,18H,3H2,1-2H3,(H,20,21,24,25).
What are the key properties of 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 378.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).