3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H14N6O — CID 169342379

IUPAC3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(OCc2ccccc2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H14N6O/c18-10-14(17-20-22-23-21-17)11-19-15-6-8-16(9-7-15)24-12-13-4-2-1-3-5-13/h1-9,11,19H,12H2,(H,20,21,22,23)
InChIKeyVEQHOEKSWSGROR-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.76
Rot. Bonds6

About 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342379) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342379
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(OCc2ccccc2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H14N6O/c18-10-14(17-20-22-23-21-17)11-19-15-6-8-16(9-7-15)24-12-13-4-2-1-3-5-13/h1-9,11,19H,12H2,(H,20,21,22,23)
InChIKeyVEQHOEKSWSGROR-UHFFFAOYSA-N
XLogP2.76
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.76
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

3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342917
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide
CID 169344558
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate
CID 169343838
3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343986
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346442

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342379) is 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(OCc2ccccc2)cc1)c1nn[nH]n1.
What is the InChIKey of 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VEQHOEKSWSGROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c18-10-14(17-20-22-23-21-17)11-19-15-6-8-16(9-7-15)24-12-13-4-2-1-3-5-13/h1-9,11,19H,12H2,(H,20,21,22,23).
What are the key properties of 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 318.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).