3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C19H14N8O — CID 169343507

IUPAC3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(-c2noc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3)n2)cc1
InChIInChI=1S/C19H14N8O/c1-12-5-7-13(8-6-12)17-22-19(28-25-17)14-3-2-4-16(9-14)21-11-15(10-20)18-23-26-27-24-18/h2-9,11,21H,1H3,(H,23,24,26,27)
InChIKeyQEFFQQAWGVKHTJ-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.20
Rot. Bonds5

About 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343507) has the molecular formula C19H14N8O and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343507
Molecular FormulaC19H14N8O
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(-c2noc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3)n2)cc1
InChIInChI=1S/C19H14N8O/c1-12-5-7-13(8-6-12)17-22-19(28-25-17)14-3-2-4-16(9-14)21-11-15(10-20)18-23-26-27-24-18/h2-9,11,21H,1H3,(H,23,24,26,27)
InChIKeyQEFFQQAWGVKHTJ-UHFFFAOYSA-N
XLogP3.20
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159
3-[[7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344471
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346840
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345854
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343507) is 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc(-c2noc(-c3cccc(NC=C(C#N)c4nn[nH]n4)c3)n2)cc1.
What is the InChIKey of 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is QEFFQQAWGVKHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O/c1-12-5-7-13(8-6-12)17-22-19(28-25-17)14-3-2-4-16(9-14)21-11-15(10-20)18-23-26-27-24-18/h2-9,11,21H,1H3,(H,23,24,26,27).
What are the key properties of 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 370.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).