4-(3-phenyltriazol-4-yl)aniline

C14H12N4 — CID 53485501

IUPAC4-(3-phenyltriazol-4-yl)aniline
SMILESNc1ccc(-c2cnnn2-c2ccccc2)cc1
InChIInChI=1S/C14H12N4/c15-12-8-6-11(7-9-12)14-10-16-17-18(14)13-4-2-1-3-5-13/h1-10H,15H2
InChIKeyNPUDTHKSWBIMPS-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.52
Rot. Bonds2

About 4-(3-phenyltriazol-4-yl)aniline

4-(3-phenyltriazol-4-yl)aniline (PubChem CID 53485501) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is 4-(3-phenyltriazol-4-yl)aniline.

Molecular Properties

Compound Name4-(3-phenyltriazol-4-yl)aniline
PubChem CID53485501
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC Name4-(3-phenyltriazol-4-yl)aniline
SMILESNc1ccc(-c2cnnn2-c2ccccc2)cc1
InChIInChI=1S/C14H12N4/c15-12-8-6-11(7-9-12)14-10-16-17-18(14)13-4-2-1-3-5-13/h1-10H,15H2
InChIKeyNPUDTHKSWBIMPS-UHFFFAOYSA-N
XLogP2.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyltriazol-4-yl)aniline?
The IUPAC name of 4-(3-phenyltriazol-4-yl)aniline (CID 53485501) is 4-(3-phenyltriazol-4-yl)aniline.
What is the SMILES notation for 4-(3-phenyltriazol-4-yl)aniline?
The canonical SMILES for 4-(3-phenyltriazol-4-yl)aniline is Nc1ccc(-c2cnnn2-c2ccccc2)cc1.
What is the InChIKey of 4-(3-phenyltriazol-4-yl)aniline?
The InChIKey is NPUDTHKSWBIMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4/c15-12-8-6-11(7-9-12)14-10-16-17-18(14)13-4-2-1-3-5-13/h1-10H,15H2.
What are the key properties of 4-(3-phenyltriazol-4-yl)aniline?
4-(3-phenyltriazol-4-yl)aniline has a molecular weight of 236.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyltriazol-4-yl)aniline is sourced from PubChem (CID 53485501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).