5-azido-1-phenyltriazole-4-carbonitrile

C9H5N7 — CID 13484755

IUPAC5-azido-1-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C9H5N7/c10-6-8-9(13-14-11)16(15-12-8)7-4-2-1-3-5-7/h1-5H
InChIKeyBMGFRQJGMBIQSG-UHFFFAOYSA-N
MW211.19 g/mol
LogP2.08
Rot. Bonds2

About 5-azido-1-phenyltriazole-4-carbonitrile

5-azido-1-phenyltriazole-4-carbonitrile (PubChem CID 13484755) has the molecular formula C9H5N7 and a molecular weight of 211.19 g/mol. Its IUPAC name is 5-azido-1-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-azido-1-phenyltriazole-4-carbonitrile
PubChem CID13484755
Molecular FormulaC9H5N7
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name5-azido-1-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C9H5N7/c10-6-8-9(13-14-11)16(15-12-8)7-4-2-1-3-5-7/h1-5H
InChIKeyBMGFRQJGMBIQSG-UHFFFAOYSA-N
XLogP2.08
TPSA103.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-1-phenyltriazole-4-carbonitrile?
The IUPAC name of 5-azido-1-phenyltriazole-4-carbonitrile (CID 13484755) is 5-azido-1-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 5-azido-1-phenyltriazole-4-carbonitrile?
The canonical SMILES for 5-azido-1-phenyltriazole-4-carbonitrile is N#Cc1nnn(-c2ccccc2)c1N=[N+]=[N-].
What is the InChIKey of 5-azido-1-phenyltriazole-4-carbonitrile?
The InChIKey is BMGFRQJGMBIQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N7/c10-6-8-9(13-14-11)16(15-12-8)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 5-azido-1-phenyltriazole-4-carbonitrile?
5-azido-1-phenyltriazole-4-carbonitrile has a molecular weight of 211.19 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 13484755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).