2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine

C12H15N5O2 — CID 116641645

IUPAC2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
SMILESCc1cc(C)c([N+](=O)[O-])cc1-n1cc(CCN)nn1
InChIInChI=1S/C12H15N5O2/c1-8-5-9(2)12(17(18)19)6-11(8)16-7-10(3-4-13)14-15-16/h5-7H,3-4,13H2,1-2H3
InChIKeyYCWYWWIBEYANSW-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.29
Rot. Bonds4

About 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine

2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine (PubChem CID 116641645) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
PubChem CID116641645
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
SMILESCc1cc(C)c([N+](=O)[O-])cc1-n1cc(CCN)nn1
InChIInChI=1S/C12H15N5O2/c1-8-5-9(2)12(17(18)19)6-11(8)16-7-10(3-4-13)14-15-16/h5-7H,3-4,13H2,1-2H3
InChIKeyYCWYWWIBEYANSW-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
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

2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
CID 116813867
1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid
CID 104757841
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
CID 104668362
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220510
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 103145697
3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220642
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine (CID 116641645) is 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine is Cc1cc(C)c([N+](=O)[O-])cc1-n1cc(CCN)nn1.
What is the InChIKey of 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine?
The InChIKey is YCWYWWIBEYANSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8-5-9(2)12(17(18)19)6-11(8)16-7-10(3-4-13)14-15-16/h5-7H,3-4,13H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine?
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine has a molecular weight of 261.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 116641645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).