3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline

C12H15N5O3 — CID 106598559

IUPAC3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Oc2ncn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-3-7-13-9-5-4-6-10(11(9)17(18)19)20-12-14-8-16(2)15-12/h4-6,8,13H,3,7H2,1-2H3
InChIKeyYWLSJVKXRJQUQK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.34
Rot. Bonds6

About 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline

3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline (PubChem CID 106598559) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
PubChem CID106598559
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Oc2ncn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-3-7-13-9-5-4-6-10(11(9)17(18)19)20-12-14-8-16(2)15-12/h4-6,8,13H,3,7H2,1-2H3
InChIKeyYWLSJVKXRJQUQK-UHFFFAOYSA-N
XLogP2.34
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.34
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

3-(2-fluorophenoxy)-2-nitro-N-propylaniline
CID 80866237
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 106598671
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 81342536
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyridin-2-amine
CID 106598821
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80870608
3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
CID 106795368
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
2-nitro-N-pent-3-ynyl-3-propoxyaniline
CID 116644435
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline?
The IUPAC name of 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline (CID 106598559) is 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline.
What is the SMILES notation for 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline?
The canonical SMILES for 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline is CCCNc1cccc(Oc2ncn(C)n2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline?
The InChIKey is YWLSJVKXRJQUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-3-7-13-9-5-4-6-10(11(9)17(18)19)20-12-14-8-16(2)15-12/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline?
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline has a molecular weight of 277.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline is sourced from PubChem (CID 106598559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).