N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C12H14ClN5O2 — CID 63332347

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClN5O2/c1-17-8-15-16-12(17)4-5-14-7-9-6-10(18(19)20)2-3-11(9)13/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyDPNHCDVEAOJZMV-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.71
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63332347) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63332347
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H14ClN5O2/c1-17-8-15-16-12(17)4-5-14-7-9-6-10(18(19)20)2-3-11(9)13/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyDPNHCDVEAOJZMV-UHFFFAOYSA-N
XLogP1.71
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 55203063
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332265

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63332347) is N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is DPNHCDVEAOJZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-17-8-15-16-12(17)4-5-14-7-9-6-10(18(19)20)2-3-11(9)13/h2-3,6,8,14H,4-5,7H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 295.73 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63332347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).