4-(benzotriazol-1-ylmethylamino)benzonitrile

C14H11N5 — CID 4317025

IUPAC4-(benzotriazol-1-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H11N5/c15-9-11-5-7-12(8-6-11)16-10-19-14-4-2-1-3-13(14)17-18-19/h1-8,16H,10H2
InChIKeyVKRLPAIOEFEHJN-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.37
Rot. Bonds3

About 4-(benzotriazol-1-ylmethylamino)benzonitrile

4-(benzotriazol-1-ylmethylamino)benzonitrile (PubChem CID 4317025) has the molecular formula C14H11N5 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethylamino)benzonitrile
PubChem CID4317025
Molecular FormulaC14H11N5
Molecular Weight249.28 g/mol
Exact Mass249.10
IUPAC Name4-(benzotriazol-1-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H11N5/c15-9-11-5-7-12(8-6-11)16-10-19-14-4-2-1-3-13(14)17-18-19/h1-8,16H,10H2
InChIKeyVKRLPAIOEFEHJN-UHFFFAOYSA-N
XLogP2.37
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethylamino)benzonitrile?
The IUPAC name of 4-(benzotriazol-1-ylmethylamino)benzonitrile (CID 4317025) is 4-(benzotriazol-1-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-(benzotriazol-1-ylmethylamino)benzonitrile?
The canonical SMILES for 4-(benzotriazol-1-ylmethylamino)benzonitrile is N#Cc1ccc(NCn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethylamino)benzonitrile?
The InChIKey is VKRLPAIOEFEHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5/c15-9-11-5-7-12(8-6-11)16-10-19-14-4-2-1-3-13(14)17-18-19/h1-8,16H,10H2.
What are the key properties of 4-(benzotriazol-1-ylmethylamino)benzonitrile?
4-(benzotriazol-1-ylmethylamino)benzonitrile has a molecular weight of 249.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethylamino)benzonitrile is sourced from PubChem (CID 4317025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).