3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline

C20H17N5 — CID 852672

IUPAC3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline
SMILESNc1cccc(-c2nn(-c3ccccc3)nc2-c2cccc(N)c2)c1
InChIInChI=1S/C20H17N5/c21-16-8-4-6-14(12-16)19-20(15-7-5-9-17(22)13-15)24-25(23-19)18-10-2-1-3-11-18/h1-13H,21-22H2
InChIKeyPMDCIZVBPWDPSS-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.77
Rot. Bonds3

About 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline

3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline (PubChem CID 852672) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline.

Molecular Properties

Compound Name3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline
PubChem CID852672
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline
SMILESNc1cccc(-c2nn(-c3ccccc3)nc2-c2cccc(N)c2)c1
InChIInChI=1S/C20H17N5/c21-16-8-4-6-14(12-16)19-20(15-7-5-9-17(22)13-15)24-25(23-19)18-10-2-1-3-11-18/h1-13H,21-22H2
InChIKeyPMDCIZVBPWDPSS-UHFFFAOYSA-N
XLogP3.77
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline?
The IUPAC name of 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline (CID 852672) is 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline.
What is the SMILES notation for 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline?
The canonical SMILES for 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline is Nc1cccc(-c2nn(-c3ccccc3)nc2-c2cccc(N)c2)c1.
What is the InChIKey of 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline?
The InChIKey is PMDCIZVBPWDPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c21-16-8-4-6-14(12-16)19-20(15-7-5-9-17(22)13-15)24-25(23-19)18-10-2-1-3-11-18/h1-13H,21-22H2.
What are the key properties of 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline?
3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline has a molecular weight of 327.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminophenyl)-2-phenyltriazol-4-yl]aniline is sourced from PubChem (CID 852672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).