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

C12H15N5O2 — CID 112593441

IUPAC[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2/c1-3-16-11(7-13)14-15-12(16)9-5-4-8(2)10(6-9)17(18)19/h4-6H,3,7,13H2,1-2H3
InChIKeyTVJHDJJYXNLYJB-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.64
Rot. Bonds4

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

[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593441) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112593441
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2/c1-3-16-11(7-13)14-15-12(16)9-5-4-8(2)10(6-9)17(18)19/h4-6H,3,7,13H2,1-2H3
InChIKeyTVJHDJJYXNLYJB-UHFFFAOYSA-N
XLogP1.64
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(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-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944141
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593445
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 115944162
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593590

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 112593441) is [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1-c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is TVJHDJJYXNLYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-16-11(7-13)14-15-12(16)9-5-4-8(2)10(6-9)17(18)19/h4-6H,3,7,13H2,1-2H3.
What are the key properties of [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 261.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).