4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile

C14H7N5 — CID 618622

IUPAC4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C14H7N5/c15-8-10-5-6-12(7-11(10)9-16)19-14-4-2-1-3-13(14)17-18-19/h1-7H
InChIKeyHABCUEXJOHGRQG-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.16
Rot. Bonds1

About 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile

4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 618622) has the molecular formula C14H7N5 and a molecular weight of 245.25 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile
PubChem CID618622
Molecular FormulaC14H7N5
Molecular Weight245.25 g/mol
Exact Mass245.07
IUPAC Name4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C14H7N5/c15-8-10-5-6-12(7-11(10)9-16)19-14-4-2-1-3-13(14)17-18-19/h1-7H
InChIKeyHABCUEXJOHGRQG-UHFFFAOYSA-N
XLogP2.16
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile (CID 618622) is 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-n2nnc3ccccc32)cc1C#N.
What is the InChIKey of 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is HABCUEXJOHGRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5/c15-8-10-5-6-12(7-11(10)9-16)19-14-4-2-1-3-13(14)17-18-19/h1-7H.
What are the key properties of 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 245.25 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 618622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).