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

C11H13N5O2 — CID 64548496

IUPACN-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESO=[N+]([O-])c1ccc(CNCCc2ncn[nH]2)cc1
InChIInChI=1S/C11H13N5O2/c17-16(18)10-3-1-9(2-4-10)7-12-6-5-11-13-8-14-15-11/h1-4,8,12H,5-7H2,(H,13,14,15)
InChIKeyOHDWDIACOFKUHS-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.05
Rot. Bonds6

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

N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64548496) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64548496
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESO=[N+]([O-])c1ccc(CNCCc2ncn[nH]2)cc1
InChIInChI=1S/C11H13N5O2/c17-16(18)10-3-1-9(2-4-10)7-12-6-5-11-13-8-14-15-11/h1-4,8,12H,5-7H2,(H,13,14,15)
InChIKeyOHDWDIACOFKUHS-UHFFFAOYSA-N
XLogP1.05
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 64529459
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
N,N-diethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546177
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676
N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395819

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64548496) is N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is O=[N+]([O-])c1ccc(CNCCc2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is OHDWDIACOFKUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c17-16(18)10-3-1-9(2-4-10)7-12-6-5-11-13-8-14-15-11/h1-4,8,12H,5-7H2,(H,13,14,15).
What are the key properties of N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 247.26 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64548496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).