N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C13H21N5 — CID 79605019

IUPACN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCn1c(C)cc(CNCCc2ncn[nH]2)c1C
InChIInChI=1S/C13H21N5/c1-4-18-10(2)7-12(11(18)3)8-14-6-5-13-15-9-16-17-13/h7,9,14H,4-6,8H2,1-3H3,(H,15,16,17)
InChIKeyYUSCDFXPGWVSEM-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.58
Rot. Bonds6

About N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 79605019) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID79605019
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCn1c(C)cc(CNCCc2ncn[nH]2)c1C
InChIInChI=1S/C13H21N5/c1-4-18-10(2)7-12(11(18)3)8-14-6-5-13-15-9-16-17-13/h7,9,14H,4-6,8H2,1-3H3,(H,15,16,17)
InChIKeyYUSCDFXPGWVSEM-UHFFFAOYSA-N
XLogP1.58
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 91660690
N-[(4-fluoro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545797
N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547915
4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol
CID 79605084
2-(5-bromothiophen-2-yl)-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethanamine
CID 106044016
N-[(1-ethylimidazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546572
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 79604325
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine
CID 79604938
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 79604843
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 66417495

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 79605019) is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is CCn1c(C)cc(CNCCc2ncn[nH]2)c1C.
What is the InChIKey of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is YUSCDFXPGWVSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-4-18-10(2)7-12(11(18)3)8-14-6-5-13-15-9-16-17-13/h7,9,14H,4-6,8H2,1-3H3,(H,15,16,17).
What are the key properties of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 247.35 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 79605019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).