1-phenylbenzotriazole-5-carbonitrile

C13H8N4 — CID 902631

IUPAC1-phenylbenzotriazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)nnn2-c1ccccc1
InChIInChI=1S/C13H8N4/c14-9-10-6-7-13-12(8-10)15-16-17(13)11-4-2-1-3-5-11/h1-8H
InChIKeyISBXKGJTBVCAQS-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.29
Rot. Bonds1

About 1-phenylbenzotriazole-5-carbonitrile

1-phenylbenzotriazole-5-carbonitrile (PubChem CID 902631) has the molecular formula C13H8N4 and a molecular weight of 220.24 g/mol. Its IUPAC name is 1-phenylbenzotriazole-5-carbonitrile.

Molecular Properties

Compound Name1-phenylbenzotriazole-5-carbonitrile
PubChem CID902631
Molecular FormulaC13H8N4
Molecular Weight220.24 g/mol
Exact Mass220.07
IUPAC Name1-phenylbenzotriazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)nnn2-c1ccccc1
InChIInChI=1S/C13H8N4/c14-9-10-6-7-13-12(8-10)15-16-17(13)11-4-2-1-3-5-11/h1-8H
InChIKeyISBXKGJTBVCAQS-UHFFFAOYSA-N
XLogP2.29
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenylbenzotriazole-5-carbonitrile?
The IUPAC name of 1-phenylbenzotriazole-5-carbonitrile (CID 902631) is 1-phenylbenzotriazole-5-carbonitrile.
What is the SMILES notation for 1-phenylbenzotriazole-5-carbonitrile?
The canonical SMILES for 1-phenylbenzotriazole-5-carbonitrile is N#Cc1ccc2c(c1)nnn2-c1ccccc1.
What is the InChIKey of 1-phenylbenzotriazole-5-carbonitrile?
The InChIKey is ISBXKGJTBVCAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4/c14-9-10-6-7-13-12(8-10)15-16-17(13)11-4-2-1-3-5-11/h1-8H.
What are the key properties of 1-phenylbenzotriazole-5-carbonitrile?
1-phenylbenzotriazole-5-carbonitrile has a molecular weight of 220.24 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbenzotriazole-5-carbonitrile is sourced from PubChem (CID 902631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).