[1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine

C37H36N16 — CID 44521463

IUPAC[1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(C(c3ccc(-n4cc(CN)nn4)cc3)(c3ccc(-n4cc(CN)nn4)cc3)c3ccc(-n4cc(CN)nn4)cc3)cc2)nn1
InChIInChI=1S/C37H36N16/c38-17-29-21-50(46-42-29)33-9-1-25(2-10-33)37(26-3-11-34(12-4-26)51-22-30(18-39)43-47-51,27-5-13-35(14-6-27)52-23-31(19-40)44-48-52)28-7-15-36(16-8-28)53-24-32(20-41)45-49-53/h1-16,21-24H,17-20,38-41H2
InChIKeyICECRUVYORMJMD-UHFFFAOYSA-N
MW704.81 g/mol
LogP2.23
Rot. Bonds12

About [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine

[1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine (PubChem CID 44521463) has the molecular formula C37H36N16 and a molecular weight of 704.81 g/mol. Its IUPAC name is [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine
PubChem CID44521463
Molecular FormulaC37H36N16
Molecular Weight704.81 g/mol
Exact Mass704.33
IUPAC Name[1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(C(c3ccc(-n4cc(CN)nn4)cc3)(c3ccc(-n4cc(CN)nn4)cc3)c3ccc(-n4cc(CN)nn4)cc3)cc2)nn1
InChIInChI=1S/C37H36N16/c38-17-29-21-50(46-42-29)33-9-1-25(2-10-33)37(26-3-11-34(12-4-26)51-22-30(18-39)43-47-51,27-5-13-35(14-6-27)52-23-31(19-40)44-48-52)28-7-15-36(16-8-28)53-24-32(20-41)45-49-53/h1-16,21-24H,17-20,38-41H2
InChIKeyICECRUVYORMJMD-UHFFFAOYSA-N
XLogP2.23
TPSA226.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.81
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine
CID 71741203
(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propan-1-amine
CID 45483275
CID 45483270
CID 45483270
1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]propyl]-4-phenethyl-triazole
CID 45483271
CID 45483272
CID 45483272
CID 45483274
CID 45483274
(1S)-2-methyl-1-[1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]propan-1-amine
CID 45483276
8,17,26,35-Tetratert-butyl-2,3,4,12,13,14,20,21,22,30,31,32-dodecazanonacyclo[31.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32]tetratetraconta-1(37),3,5(44),6(43),7,9,11(42),12,15(41),16,18,21,23(40),24,26,28(39),29(38),30,33,35-icosaene
CID 101857708
1-Benzyl-4-[3,5-bis(trifluoromethyl)phenyl]triazole;4-benzyl-1,5-diphenyltriazole;1,4-dibenzyltriazole;1,4-diphenyltriazole
CID 159539170
1-[4-(Triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-[4-(triazol-2-ylmethyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 161729762
1-[4-(Pyrazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-[4-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 161790511
1,8-bis(1-benzyltriazol-4-yl)-3,6-ditert-butyl-9H-carbazole
CID 101550063

Frequently Asked Questions

What is the IUPAC name of [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine (CID 44521463) is [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine is NCc1cn(-c2ccc(C(c3ccc(-n4cc(CN)nn4)cc3)(c3ccc(-n4cc(CN)nn4)cc3)c3ccc(-n4cc(CN)nn4)cc3)cc2)nn1.
What is the InChIKey of [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine?
The InChIKey is ICECRUVYORMJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N16/c38-17-29-21-50(46-42-29)33-9-1-25(2-10-33)37(26-3-11-34(12-4-26)51-22-30(18-39)43-47-51,27-5-13-35(14-6-27)52-23-31(19-40)44-48-52)28-7-15-36(16-8-28)53-24-32(20-41)45-49-53/h1-16,21-24H,17-20,38-41H2.
What are the key properties of [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine?
[1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine has a molecular weight of 704.81 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine is sourced from PubChem (CID 44521463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).