trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride

C16H22ClN5 — CID 44820020

IUPACtrimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride
SMILESC[N+](C)(C)CCc1c[n-]c2ccc(Cn3cncn3)cc12.Cl
InChIInChI=1S/C16H21N5.ClH/c1-21(2,3)7-6-14-9-18-16-5-4-13(8-15(14)16)10-20-12-17-11-19-20;/h4-5,8-9,11-12H,6-7,10H2,1-3H3;1H
InChIKeyHTKPMEOKFUWXBA-UHFFFAOYSA-N
MW319.84 g/mol
LogP2.11
Rot. Bonds5

About trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride

trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride (PubChem CID 44820020) has the molecular formula C16H22ClN5 and a molecular weight of 319.84 g/mol. Its IUPAC name is trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride.

Molecular Properties

Compound Nametrimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride
PubChem CID44820020
Molecular FormulaC16H22ClN5
Molecular Weight319.84 g/mol
Exact Mass319.16
IUPAC Nametrimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride
SMILESC[N+](C)(C)CCc1c[n-]c2ccc(Cn3cncn3)cc12.Cl
InChIInChI=1S/C16H21N5.ClH/c1-21(2,3)7-6-14-9-18-16-5-4-13(8-15(14)16)10-20-12-17-11-19-20;/h4-5,8-9,11-12H,6-7,10H2,1-3H3;1H
InChIKeyHTKPMEOKFUWXBA-UHFFFAOYSA-N
XLogP2.11
TPSA44.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
2-[1-hydroxy-5-(1,2,4-triazol-1-ylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 91381656
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
2-[2-[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 131667422
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 58978477
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride?
The IUPAC name of trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride (CID 44820020) is trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride.
What is the SMILES notation for trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride?
The canonical SMILES for trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride is C[N+](C)(C)CCc1c[n-]c2ccc(Cn3cncn3)cc12.Cl.
What is the InChIKey of trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride?
The InChIKey is HTKPMEOKFUWXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5.ClH/c1-21(2,3)7-6-14-9-18-16-5-4-13(8-15(14)16)10-20-12-17-11-19-20;/h4-5,8-9,11-12H,6-7,10H2,1-3H3;1H.
What are the key properties of trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride?
trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride has a molecular weight of 319.84 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)indol-1-id-3-yl]ethyl]azanium;hydrochloride is sourced from PubChem (CID 44820020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).