N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline

C19H19N5 — CID 19361591

IUPACN-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline
SMILESc1ccc(NCCCn2ccc3ccc(-n4cnnc4)cc32)cc1
InChIInChI=1S/C19H19N5/c1-2-5-17(6-3-1)20-10-4-11-23-12-9-16-7-8-18(13-19(16)23)24-14-21-22-15-24/h1-3,5-9,12-15,20H,4,10-11H2
InChIKeyQAOSRUPMRWEFIV-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.72
Rot. Bonds6

About N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline

N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline (PubChem CID 19361591) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline.

Molecular Properties

Compound NameN-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline
PubChem CID19361591
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC NameN-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline
SMILESc1ccc(NCCCn2ccc3ccc(-n4cnnc4)cc32)cc1
InChIInChI=1S/C19H19N5/c1-2-5-17(6-3-1)20-10-4-11-23-12-9-16-7-8-18(13-19(16)23)24-14-21-22-15-24/h1-3,5-9,12-15,20H,4,10-11H2
InChIKeyQAOSRUPMRWEFIV-UHFFFAOYSA-N
XLogP3.72
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6-bromoindol-1-yl)propyl]aniline
CID 63506154
N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]cyclohexanamine
CID 18796590
1-[3-(4-methylpiperidin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole
CID 18796514
1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
CID 18796608
[1-(3-anilinopropyl)indol-5-yl] methanesulfonate
CID 90932806
N-pentyl-3-(1,2,4-triazol-4-yl)aniline
CID 43691893
3-(6-fluoroindol-1-yl)-N-methylpropan-1-amine
CID 62564082
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038
N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline
CID 113373299
6-bromo-1-(4-phenylbutyl)indole
CID 114334825
[1-(3-phenylpropyl)indol-6-yl]methanol
CID 102913034

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline?
The IUPAC name of N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline (CID 19361591) is N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline.
What is the SMILES notation for N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline?
The canonical SMILES for N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline is c1ccc(NCCCn2ccc3ccc(-n4cnnc4)cc32)cc1.
What is the InChIKey of N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline?
The InChIKey is QAOSRUPMRWEFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-2-5-17(6-3-1)20-10-4-11-23-12-9-16-7-8-18(13-19(16)23)24-14-21-22-15-24/h1-3,5-9,12-15,20H,4,10-11H2.
What are the key properties of N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline?
N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline has a molecular weight of 317.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(1,2,4-triazol-4-yl)indol-1-yl]propyl]aniline is sourced from PubChem (CID 19361591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).