N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline

C11H10F3N5O2 — CID 61003649

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCn1cnnc1CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N5O2/c1-18-6-16-17-10(18)5-15-7-2-3-9(19(20)21)8(4-7)11(12,13)14/h2-4,6,15H,5H2,1H3
InChIKeyQJECVVGIERFTSU-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.35
Rot. Bonds4

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

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 61003649) has the molecular formula C11H10F3N5O2 and a molecular weight of 301.23 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
PubChem CID61003649
Molecular FormulaC11H10F3N5O2
Molecular Weight301.23 g/mol
Exact Mass301.08
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCn1cnnc1CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N5O2/c1-18-6-16-17-10(18)5-15-7-2-3-9(19(20)21)8(4-7)11(12,13)14/h2-4,6,15H,5H2,1H3
InChIKeyQJECVVGIERFTSU-UHFFFAOYSA-N
XLogP2.35
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.35
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

3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61283628
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline
CID 61463010
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 110823807
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline (CID 61003649) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline is Cn1cnnc1CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is QJECVVGIERFTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O2/c1-18-6-16-17-10(18)5-15-7-2-3-9(19(20)21)8(4-7)11(12,13)14/h2-4,6,15H,5H2,1H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 301.23 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61003649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).