N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide

C19H28N5O+ — CID 7443313

IUPACN-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide
SMILESC[C@H](c1ccccc1)n1cc(C(=O)NCC[NH+]2CCCCCC2)nn1
InChIInChI=1S/C19H27N5O/c1-16(17-9-5-4-6-10-17)24-15-18(21-22-24)19(25)20-11-14-23-12-7-2-3-8-13-23/h4-6,9-10,15-16H,2-3,7-8,11-14H2,1H3,(H,20,25)/p+1/t16-/m1/s1
InChIKeySTDFVMBAVSFHEX-MRXNPFEDSA-O
MW342.47 g/mol
LogP1.08
Rot. Bonds6

About N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide

N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide (PubChem CID 7443313) has the molecular formula C19H28N5O+ and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide
PubChem CID7443313
Molecular FormulaC19H28N5O+
Molecular Weight342.47 g/mol
Exact Mass342.23
IUPAC NameN-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide
SMILESC[C@H](c1ccccc1)n1cc(C(=O)NCC[NH+]2CCCCCC2)nn1
InChIInChI=1S/C19H27N5O/c1-16(17-9-5-4-6-10-17)24-15-18(21-22-24)19(25)20-11-14-23-12-7-2-3-8-13-23/h4-6,9-10,15-16H,2-3,7-8,11-14H2,1H3,(H,20,25)/p+1/t16-/m1/s1
InChIKeySTDFVMBAVSFHEX-MRXNPFEDSA-O
XLogP1.08
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-morpholin-4-ium-4-ylpropyl)-1-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 7443262
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-[1-(3-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 110218991
2,2-diphenyl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide chloride
CID 44662856
N-(3-methoxypropyl)-1-[(1R)-1-(4-methylphenyl)ethyl]triazole-4-carboxamide
CID 7442853
1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 3231011
1-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443036
1-[(1R)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443025
1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443007
1-[(1R)-1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 7098280
1-benzhydryl-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methyltriazole-4-carboxamide
CID 42404382
N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
CID 7442906

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide (CID 7443313) is N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide is C[C@H](c1ccccc1)n1cc(C(=O)NCC[NH+]2CCCCCC2)nn1.
What is the InChIKey of N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide?
The InChIKey is STDFVMBAVSFHEX-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H27N5O/c1-16(17-9-5-4-6-10-17)24-15-18(21-22-24)19(25)20-11-14-23-12-7-2-3-8-13-23/h4-6,9-10,15-16H,2-3,7-8,11-14H2,1H3,(H,20,25)/p+1/t16-/m1/s1.
What are the key properties of N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide?
N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide is sourced from PubChem (CID 7443313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).