3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline

C12H15N5O3 — CID 80725174

IUPAC3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
SMILESCC(C)Oc1cc(NCc2ncn[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-8(2)20-11-4-9(3-10(5-11)17(18)19)13-6-12-14-7-15-16-12/h3-5,7-8,13H,6H2,1-2H3,(H,14,15,16)
InChIKeySUWLBRJUBSOUGG-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.11
Rot. Bonds6

About 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline

3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline (PubChem CID 80725174) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
PubChem CID80725174
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
SMILESCC(C)Oc1cc(NCc2ncn[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-8(2)20-11-4-9(3-10(5-11)17(18)19)13-6-12-14-7-15-16-12/h3-5,7-8,13H,6H2,1-2H3,(H,14,15,16)
InChIKeySUWLBRJUBSOUGG-UHFFFAOYSA-N
XLogP2.11
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
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'}

Analyze 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80724118
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(furan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80723525
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine
CID 61147060
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 83001895

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The IUPAC name of 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline (CID 80725174) is 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The canonical SMILES for 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline is CC(C)Oc1cc(NCc2ncn[nH]2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The InChIKey is SUWLBRJUBSOUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-8(2)20-11-4-9(3-10(5-11)17(18)19)13-6-12-14-7-15-16-12/h3-5,7-8,13H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline has a molecular weight of 277.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline is sourced from PubChem (CID 80725174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).