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

C17H12N8 — CID 169343986

IUPAC3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-n2cnc3ccccc32)cc1)c1nn[nH]n1
InChIInChI=1S/C17H12N8/c18-9-12(17-21-23-24-22-17)10-19-13-5-7-14(8-6-13)25-11-20-15-3-1-2-4-16(15)25/h1-8,10-11,19H,(H,21,22,23,24)
InChIKeyFXZDTNVAMDCUAG-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.52
Rot. Bonds4

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

3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343986) has the molecular formula C17H12N8 and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343986
Molecular FormulaC17H12N8
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-n2cnc3ccccc32)cc1)c1nn[nH]n1
InChIInChI=1S/C17H12N8/c18-9-12(17-21-23-24-22-17)10-19-13-5-7-14(8-6-13)25-11-20-15-3-1-2-4-16(15)25/h1-8,10-11,19H,(H,21,22,23,24)
InChIKeyFXZDTNVAMDCUAG-UHFFFAOYSA-N
XLogP2.52
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343986) is 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(-n2cnc3ccccc32)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FXZDTNVAMDCUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N8/c18-9-12(17-21-23-24-22-17)10-19-13-5-7-14(8-6-13)25-11-20-15-3-1-2-4-16(15)25/h1-8,10-11,19H,(H,21,22,23,24).
What are the key properties of 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 328.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).