3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C18H14N6O — CID 169343040

IUPAC3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(=O)c1cccc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)c1
InChIInChI=1S/C18H14N6O/c1-12(25)14-3-2-4-15(9-14)13-5-7-17(8-6-13)20-11-16(10-19)18-21-23-24-22-18/h2-9,11,20H,1H3,(H,21,22,23,24)
InChIKeyFKSZSVOLHUPRNU-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.05
Rot. Bonds5

About 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343040) has the molecular formula C18H14N6O and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343040
Molecular FormulaC18H14N6O
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(=O)c1cccc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)c1
InChIInChI=1S/C18H14N6O/c1-12(25)14-3-2-4-15(9-14)13-5-7-17(8-6-13)20-11-16(10-19)18-21-23-24-22-18/h2-9,11,20H,1H3,(H,21,22,23,24)
InChIKeyFKSZSVOLHUPRNU-UHFFFAOYSA-N
XLogP3.05
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
N-(3-chlorophenyl)-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169346329
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343040) is 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(=O)c1cccc(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)c1.
What is the InChIKey of 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FKSZSVOLHUPRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O/c1-12(25)14-3-2-4-15(9-14)13-5-7-17(8-6-13)20-11-16(10-19)18-21-23-24-22-18/h2-9,11,20H,1H3,(H,21,22,23,24).
What are the key properties of 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 330.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).