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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Related Compounds

4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline
CID 102173771
5-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-phenylphenazine
CID 118898296
2-phenyl-5-[4-[3-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-4-yl]phenyl]-1,3,4-oxadiazole
CID 58692859
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937
3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole
CID 58489447
4-[2-(4-aminophenyl)benzimidazol-1-yl]phenol
CID 132528735
3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
CID 59266205
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968
4-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-4-yl]-N,N-diphenylaniline
CID 102388194

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).