2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine

C12H15N5O3 — CID 63998717

IUPAC2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine
SMILESCOc1ccc(-n2cc(C(C)(C)N)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-12(2,13)11-7-16(15-14-11)9-5-4-8(20-3)6-10(9)17(18)19/h4-7H,13H2,1-3H3
InChIKeyFYJYYESZYSTWJO-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.38
Rot. Bonds4

About 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine

2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine (PubChem CID 63998717) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine
PubChem CID63998717
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine
SMILESCOc1ccc(-n2cc(C(C)(C)N)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-12(2,13)11-7-16(15-14-11)9-5-4-8(20-3)6-10(9)17(18)19/h4-7H,13H2,1-3H3
InChIKeyFYJYYESZYSTWJO-UHFFFAOYSA-N
XLogP1.38
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.38
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

2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 112557861
4-(1-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524
4-(1-bromoethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444422
2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63997912
2-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63998114
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide
CID 166238142
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
[4-(4-methoxypyrazol-1-yl)-3-nitrophenyl]methanol
CID 114274095
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine (CID 63998717) is 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine is COc1ccc(-n2cc(C(C)(C)N)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The InChIKey is FYJYYESZYSTWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-12(2,13)11-7-16(15-14-11)9-5-4-8(20-3)6-10(9)17(18)19/h4-7H,13H2,1-3H3.
What are the key properties of 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine?
2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine has a molecular weight of 277.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine is sourced from PubChem (CID 63998717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).