4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile

C14H7N5O — CID 900702

IUPAC4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(O)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C14H7N5O/c15-7-9-5-13(14(20)6-10(9)8-16)19-12-4-2-1-3-11(12)17-18-19/h1-6,20H
InChIKeyXXIRYMPNSWPIEG-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.87
Rot. Bonds1

About 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile

4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile (PubChem CID 900702) has the molecular formula C14H7N5O and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile
PubChem CID900702
Molecular FormulaC14H7N5O
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(O)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C14H7N5O/c15-7-9-5-13(14(20)6-10(9)8-16)19-12-4-2-1-3-11(12)17-18-19/h1-6,20H
InChIKeyXXIRYMPNSWPIEG-UHFFFAOYSA-N
XLogP1.87
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile (CID 900702) is 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile is N#Cc1cc(O)c(-n2nnc3ccccc32)cc1C#N.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile?
The InChIKey is XXIRYMPNSWPIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5O/c15-7-9-5-13(14(20)6-10(9)8-16)19-12-4-2-1-3-11(12)17-18-19/h1-6,20H.
What are the key properties of 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile has a molecular weight of 261.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-hydroxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 900702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).