[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

C12H15N5O3 — CID 115944141

IUPAC[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-3-16-11(7-13)14-15-12(16)8-4-5-10(20-2)9(6-8)17(18)19/h4-6H,3,7,13H2,1-2H3
InChIKeyKEIRUAXOGWHGTR-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.34
Rot. Bonds5

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

[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944141) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115944141
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-3-16-11(7-13)14-15-12(16)8-4-5-10(20-2)9(6-8)17(18)19/h4-6H,3,7,13H2,1-2H3
InChIKeyKEIRUAXOGWHGTR-UHFFFAOYSA-N
XLogP1.34
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.34
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

[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 82131112
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593445
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943926
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 115944141) is [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1-c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KEIRUAXOGWHGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-3-16-11(7-13)14-15-12(16)8-4-5-10(20-2)9(6-8)17(18)19/h4-6H,3,7,13H2,1-2H3.
What are the key properties of [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 277.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).