2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile

C13H15N5 — CID 91677342

IUPAC2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile
SMILESCCN(CC)c1ccc(-n2cnnc2)cc1C#N
InChIInChI=1S/C13H15N5/c1-3-17(4-2)13-6-5-12(7-11(13)8-14)18-9-15-16-10-18/h5-7,9-10H,3-4H2,1-2H3
InChIKeyPCQTZKNSXFAIRQ-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.99
Rot. Bonds4

About 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile

2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile (PubChem CID 91677342) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile
PubChem CID91677342
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile
SMILESCCN(CC)c1ccc(-n2cnnc2)cc1C#N
InChIInChI=1S/C13H15N5/c1-3-17(4-2)13-6-5-12(7-11(13)8-14)18-9-15-16-10-18/h5-7,9-10H,3-4H2,1-2H3
InChIKeyPCQTZKNSXFAIRQ-UHFFFAOYSA-N
XLogP1.99
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile?
The IUPAC name of 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile (CID 91677342) is 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile.
What is the SMILES notation for 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile?
The canonical SMILES for 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile is CCN(CC)c1ccc(-n2cnnc2)cc1C#N.
What is the InChIKey of 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile?
The InChIKey is PCQTZKNSXFAIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-3-17(4-2)13-6-5-12(7-11(13)8-14)18-9-15-16-10-18/h5-7,9-10H,3-4H2,1-2H3.
What are the key properties of 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile?
2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile is sourced from PubChem (CID 91677342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).