[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

C12H14ClN5O3 — CID 115943948

IUPAC[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN5O3/c1-21-5-4-17-11(7-14)15-16-12(17)9-3-2-8(13)6-10(9)18(19)20/h2-3,6H,4-5,7,14H2,1H3
InChIKeyVBJVMPRKKDWHDH-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.61
Rot. Bonds6

About [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115943948) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115943948
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN5O3/c1-21-5-4-17-11(7-14)15-16-12(17)9-3-2-8(13)6-10(9)18(19)20/h2-3,6H,4-5,7,14H2,1H3
InChIKeyVBJVMPRKKDWHDH-UHFFFAOYSA-N
XLogP1.61
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943926
[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944100
[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 106864708
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
5-(4-chloro-2-nitrophenyl)-1-methyltetrazole
CID 117063952
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
[4-(2-methoxyethyl)-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115395940

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (CID 115943948) is [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1-c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is VBJVMPRKKDWHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-21-5-4-17-11(7-14)15-16-12(17)9-3-2-8(13)6-10(9)18(19)20/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 311.73 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115943948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).