4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile

C18H15N7 — CID 22718702

IUPAC4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile
SMILESCn1nnc2ccc(N(Cc3ccc(C#N)cc3)n3ccnc3)cc21
InChIInChI=1S/C18H15N7/c1-23-18-10-16(6-7-17(18)21-22-23)25(24-9-8-20-13-24)12-15-4-2-14(11-19)3-5-15/h2-10,13H,12H2,1H3
InChIKeyRNBXTMDWNNPRMM-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.51
Rot. Bonds4

About 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile

4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile (PubChem CID 22718702) has the molecular formula C18H15N7 and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile
PubChem CID22718702
Molecular FormulaC18H15N7
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile
SMILESCn1nnc2ccc(N(Cc3ccc(C#N)cc3)n3ccnc3)cc21
InChIInChI=1S/C18H15N7/c1-23-18-10-16(6-7-17(18)21-22-23)25(24-9-8-20-13-24)12-15-4-2-14(11-19)3-5-15/h2-10,13H,12H2,1H3
InChIKeyRNBXTMDWNNPRMM-UHFFFAOYSA-N
XLogP2.51
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile (CID 22718702) is 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile is Cn1nnc2ccc(N(Cc3ccc(C#N)cc3)n3ccnc3)cc21.
What is the InChIKey of 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile?
The InChIKey is RNBXTMDWNNPRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7/c1-23-18-10-16(6-7-17(18)21-22-23)25(24-9-8-20-13-24)12-15-4-2-14(11-19)3-5-15/h2-10,13H,12H2,1H3.
What are the key properties of 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile?
4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile has a molecular weight of 329.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[imidazol-1-yl-(3-methylbenzotriazol-5-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 22718702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).