(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C12H15N5O2 — CID 95785853

IUPAC(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1ncn[nH]1
InChIInChI=1S/C12H15N5O2/c1-9(16(2)7-12-13-8-14-15-12)10-4-3-5-11(6-10)17(18)19/h3-6,8-9H,7H2,1-2H3,(H,13,14,15)/t9-/m0/s1
InChIKeyJAXVIMIHFKDBDB-VIFPVBQESA-N
MW261.28 g/mol
LogP1.91
Rot. Bonds5

About (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 95785853) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID95785853
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1ncn[nH]1
InChIInChI=1S/C12H15N5O2/c1-9(16(2)7-12-13-8-14-15-12)10-4-3-5-11(6-10)17(18)19/h3-6,8-9H,7H2,1-2H3,(H,13,14,15)/t9-/m0/s1
InChIKeyJAXVIMIHFKDBDB-VIFPVBQESA-N
XLogP1.91
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511055
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 166078767
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47011158
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 64510114

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 95785853) is (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1ncn[nH]1.
What is the InChIKey of (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is JAXVIMIHFKDBDB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N5O2/c1-9(16(2)7-12-13-8-14-15-12)10-4-3-5-11(6-10)17(18)19/h3-6,8-9H,7H2,1-2H3,(H,13,14,15)/t9-/m0/s1.
What are the key properties of (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 261.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 95785853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).