N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

C12H14ClN5O3 — CID 82866145

IUPACN-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1
InChIInChI=1S/C12H14ClN5O3/c1-21-5-4-14-7-9-8-17(16-15-9)10-2-3-12(18(19)20)11(13)6-10/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyHPSJOAPZZIKWMM-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.56
Rot. Bonds7

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

N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 82866145) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID82866145
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC NameN-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1
InChIInChI=1S/C12H14ClN5O3/c1-21-5-4-14-7-9-8-17(16-15-9)10-2-3-12(18(19)20)11(13)6-10/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyHPSJOAPZZIKWMM-UHFFFAOYSA-N
XLogP1.56
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 116813919
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
2-methoxy-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66204828
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205883
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207121
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207079
N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107622995
2-methoxy-N-[(1-pyridin-3-yltriazol-4-yl)methyl]ethanamine
CID 107587095

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 82866145) is N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1.
What is the InChIKey of N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is HPSJOAPZZIKWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-21-5-4-14-7-9-8-17(16-15-9)10-2-3-12(18(19)20)11(13)6-10/h2-3,6,8,14H,4-5,7H2,1H3.
What are the key properties of N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 311.73 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 82866145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).