1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline

C46H37Br2ClN14 — CID 160703901

IUPAC1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline
SMILESBrc1cccc(Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)n2)c1.Clc1ncnc(Nc2ccc3c(cnn3Cc3ccccc3)c2)n1.Nc1cccc(Br)c1
InChIInChI=1S/C23H18BrN7.C17H13ClN6.C6H6BrN/c24-18-7-4-8-19(12-18)28-22-25-15-26-23(30-22)29-20-9-10-21-17(11-20)13-27-31(21)14-16-5-2-1-3-6-16;18-16-19-11-20-17(23-16)22-14-6-7-15-13(8-14)9-21-24(15)10-12-4-2-1-3-5-12;7-5-2-1-3-6(8)4-5/h1-13,15H,14H2,(H2,25,26,28,29,30);1-9,11H,10H2,(H,19,20,22,23);1-4H,8H2
InChIKeyRQYWISHZRIYPSG-UHFFFAOYSA-N
MW981.16 g/mol
LogP11.22
Rot. Bonds10

About 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline

1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline (PubChem CID 160703901) has the molecular formula C46H37Br2ClN14 and a molecular weight of 981.16 g/mol. Its IUPAC name is 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline.

Molecular Properties

Compound Name1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline
PubChem CID160703901
Molecular FormulaC46H37Br2ClN14
Molecular Weight981.16 g/mol
Exact Mass978.14
IUPAC Name1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline
SMILESBrc1cccc(Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)n2)c1.Clc1ncnc(Nc2ccc3c(cnn3Cc3ccccc3)c2)n1.Nc1cccc(Br)c1
InChIInChI=1S/C23H18BrN7.C17H13ClN6.C6H6BrN/c24-18-7-4-8-19(12-18)28-22-25-15-26-23(30-22)29-20-9-10-21-17(11-20)13-27-31(21)14-16-5-2-1-3-6-16;18-16-19-11-20-17(23-16)22-14-6-7-15-13(8-14)9-21-24(15)10-12-4-2-1-3-5-12;7-5-2-1-3-6(8)4-5/h1-13,15H,14H2,(H2,25,26,28,29,30);1-9,11H,10H2,(H,19,20,22,23);1-4H,8H2
InChIKeyRQYWISHZRIYPSG-UHFFFAOYSA-N
XLogP11.22
TPSA175.09 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.16
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline?
The IUPAC name of 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline (CID 160703901) is 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline.
What is the SMILES notation for 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline?
The canonical SMILES for 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline is Brc1cccc(Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)n2)c1.Clc1ncnc(Nc2ccc3c(cnn3Cc3ccccc3)c2)n1.Nc1cccc(Br)c1.
What is the InChIKey of 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline?
The InChIKey is RQYWISHZRIYPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN7.C17H13ClN6.C6H6BrN/c24-18-7-4-8-19(12-18)28-22-25-15-26-23(30-22)29-20-9-10-21-17(11-20)13-27-31(21)14-16-5-2-1-3-6-16;18-16-19-11-20-17(23-16)22-14-6-7-15-13(8-14)9-21-24(15)10-12-4-2-1-3-5-12;7-5-2-1-3-6(8)4-5/h1-13,15H,14H2,(H2,25,26,28,29,30);1-9,11H,10H2,(H,19,20,22,23);1-4H,8H2.
What are the key properties of 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline?
1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline has a molecular weight of 981.16 g/mol, XLogP of 11.22, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-chloro-1,3,5-triazin-2-yl)indazol-5-amine;2-N-(1-benzylindazol-5-yl)-4-N-(3-bromophenyl)-1,3,5-triazine-2,4-diamine;3-bromoaniline is sourced from PubChem (CID 160703901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).