2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine

C23H26N6 — CID 162364831

IUPAC2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine
SMILESNc1ccc2[nH]c(-c3n[nH]c(CN4CCC(Cc5ccccc5)CC4)n3)cc2c1
InChIInChI=1S/C23H26N6/c24-19-6-7-20-18(13-19)14-21(25-20)23-26-22(27-28-23)15-29-10-8-17(9-11-29)12-16-4-2-1-3-5-16/h1-7,13-14,17,25H,8-12,15,24H2,(H,26,27,28)
InChIKeyPFCHEBZDXQTGDM-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.99
Rot. Bonds5

About 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine

2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine (PubChem CID 162364831) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine.

Molecular Properties

Compound Name2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine
PubChem CID162364831
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine
SMILESNc1ccc2[nH]c(-c3n[nH]c(CN4CCC(Cc5ccccc5)CC4)n3)cc2c1
InChIInChI=1S/C23H26N6/c24-19-6-7-20-18(13-19)14-21(25-20)23-26-22(27-28-23)15-29-10-8-17(9-11-29)12-16-4-2-1-3-5-16/h1-7,13-14,17,25H,8-12,15,24H2,(H,26,27,28)
InChIKeyPFCHEBZDXQTGDM-UHFFFAOYSA-N
XLogP3.99
TPSA86.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-6-fluoro-1H-indole
CID 162364827
2-[5-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-1H-1,2,4-triazol-3-yl]-1H-indole
CID 162364860
4-benzyl-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 162364883
4-benzyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 162364901
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-1H-benzimidazole
CID 11325148
6-[(4-benzylpiperidin-1-yl)methyl]cyclohexa-1,5-dien-1-amine
CID 142103501
3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 12045492
4-[(3,4-dichlorophenyl)methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 162364899
3-[(4-benzylpiperidin-1-yl)methyl]cyclopenta-1,3-dien-1-amine
CID 123498879
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine?
The IUPAC name of 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine (CID 162364831) is 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine.
What is the SMILES notation for 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine?
The canonical SMILES for 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine is Nc1ccc2[nH]c(-c3n[nH]c(CN4CCC(Cc5ccccc5)CC4)n3)cc2c1.
What is the InChIKey of 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine?
The InChIKey is PFCHEBZDXQTGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c24-19-6-7-20-18(13-19)14-21(25-20)23-26-22(27-28-23)15-29-10-8-17(9-11-29)12-16-4-2-1-3-5-16/h1-7,13-14,17,25H,8-12,15,24H2,(H,26,27,28).
What are the key properties of 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine?
2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine has a molecular weight of 386.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-benzylpiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]-1H-indol-5-amine is sourced from PubChem (CID 162364831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).