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

C18H14N8 — CID 169343910

IUPAC3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1nc2ccccc2n1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C18H14N8/c1-12-21-16-4-2-3-5-17(16)26(12)15-8-6-14(7-9-15)20-11-13(10-19)18-22-24-25-23-18/h2-9,11,20H,1H3,(H,22,23,24,25)
InChIKeyITFBSNBRKGKFIF-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.82
Rot. Bonds4

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

3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343910) has the molecular formula C18H14N8 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343910
Molecular FormulaC18H14N8
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1nc2ccccc2n1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C18H14N8/c1-12-21-16-4-2-3-5-17(16)26(12)15-8-6-14(7-9-15)20-11-13(10-19)18-22-24-25-23-18/h2-9,11,20H,1H3,(H,22,23,24,25)
InChIKeyITFBSNBRKGKFIF-UHFFFAOYSA-N
XLogP2.82
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.82
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-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343910) is 3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1nc2ccccc2n1-c1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ITFBSNBRKGKFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8/c1-12-21-16-4-2-3-5-17(16)26(12)15-8-6-14(7-9-15)20-11-13(10-19)18-22-24-25-23-18/h2-9,11,20H,1H3,(H,22,23,24,25).
What are the key properties of 3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 342.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbenzimidazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).