N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

C12H14ClN5O3 — CID 116813919

IUPACN-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2c(Cl)cccc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14ClN5O3/c1-21-6-5-14-7-9-8-17(16-15-9)12-10(13)3-2-4-11(12)18(19)20/h2-4,8,14H,5-7H2,1H3
InChIKeyPLAKBBYBEQKQRZ-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.56
Rot. Bonds7

About N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 116813919) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID116813919
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC NameN-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2c(Cl)cccc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H14ClN5O3/c1-21-6-5-14-7-9-8-17(16-15-9)12-10(13)3-2-4-11(12)18(19)20/h2-4,8,14H,5-7H2,1H3
InChIKeyPLAKBBYBEQKQRZ-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-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207121
N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207332
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205883
N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194525
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207079
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
2-methoxy-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66204828
2-methoxy-N-[(1-pyridin-3-yltriazol-4-yl)methyl]ethanamine
CID 107587095
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 81271915
2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205453

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 116813919) is N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2c(Cl)cccc2[N+](=O)[O-])nn1.
What is the InChIKey of N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is PLAKBBYBEQKQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-21-6-5-14-7-9-8-17(16-15-9)12-10(13)3-2-4-11(12)18(19)20/h2-4,8,14H,5-7H2,1H3.
What are the key properties of N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2-chloro-6-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-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 116813919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).