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

C13H8N10S — CID 169342817

IUPAC2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1-c1nn2cnnc2s1)c1nn[nH]n1
InChIInChI=1S/C13H8N10S/c14-5-8(11-17-21-22-18-11)6-15-10-4-2-1-3-9(10)12-20-23-7-16-19-13(23)24-12/h1-4,6-7,15H,(H,17,18,21,22)
InChIKeyNTKNLUPOUBYCKW-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.34
Rot. Bonds4

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

2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile (PubChem CID 169342817) has the molecular formula C13H8N10S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile
PubChem CID169342817
Molecular FormulaC13H8N10S
Molecular Weight336.34 g/mol
Exact Mass336.07
IUPAC Name2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1-c1nn2cnnc2s1)c1nn[nH]n1
InChIInChI=1S/C13H8N10S/c14-5-8(11-17-21-22-18-11)6-15-10-4-2-1-3-9(10)12-20-23-7-16-19-13(23)24-12/h1-4,6-7,15H,(H,17,18,21,22)
InChIKeyNTKNLUPOUBYCKW-UHFFFAOYSA-N
XLogP1.34
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
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
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346166
3-[2-(5-methylfuran-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344029
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342822
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345713

Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile (CID 169342817) is 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile is N#CC(=CNc1ccccc1-c1nn2cnnc2s1)c1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile?
The InChIKey is NTKNLUPOUBYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N10S/c14-5-8(11-17-21-22-18-11)6-15-10-4-2-1-3-9(10)12-20-23-7-16-19-13(23)24-12/h1-4,6-7,15H,(H,17,18,21,22).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile?
2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile has a molecular weight of 336.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile is sourced from PubChem (CID 169342817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).