4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline

C20H18N6 — CID 166524115

IUPAC4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(N)cc3)n2-c2ccc(N)cc2)cc1
InChIInChI=1S/C20H18N6/c21-15-5-1-13(2-6-15)19-24-25-20(14-3-7-16(22)8-4-14)26(19)18-11-9-17(23)10-12-18/h1-12H,21-23H2
InChIKeyCTDMVJVZZXNKPC-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.35
Rot. Bonds3

About 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline

4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 166524115) has the molecular formula C20H18N6 and a molecular weight of 342.41 g/mol. Its IUPAC name is 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline
PubChem CID166524115
Molecular FormulaC20H18N6
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(N)cc3)n2-c2ccc(N)cc2)cc1
InChIInChI=1S/C20H18N6/c21-15-5-1-13(2-6-15)19-24-25-20(14-3-7-16(22)8-4-14)26(19)18-11-9-17(23)10-12-18/h1-12H,21-23H2
InChIKeyCTDMVJVZZXNKPC-UHFFFAOYSA-N
XLogP3.35
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline (CID 166524115) is 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2nnc(-c3ccc(N)cc3)n2-c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is CTDMVJVZZXNKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6/c21-15-5-1-13(2-6-15)19-24-25-20(14-3-7-16(22)8-4-14)26(19)18-11-9-17(23)10-12-18/h1-12H,21-23H2.
What are the key properties of 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline?
4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 342.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(4-aminophenyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 166524115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).