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

C11H10F3N5O2 — CID 103883747

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCn1cnc(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1
InChIInChI=1S/C11H10F3N5O2/c1-18-6-16-10(17-18)5-15-9-3-2-7(19(20)21)4-8(9)11(12,13)14/h2-4,6,15H,5H2,1H3
InChIKeyQALDQLCSZZGKSW-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.35
Rot. Bonds4

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

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 103883747) has the molecular formula C11H10F3N5O2 and a molecular weight of 301.23 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
PubChem CID103883747
Molecular FormulaC11H10F3N5O2
Molecular Weight301.23 g/mol
Exact Mass301.08
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCn1cnc(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1
InChIInChI=1S/C11H10F3N5O2/c1-18-6-16-10(17-18)5-15-9-3-2-7(19(20)21)4-8(9)11(12,13)14/h2-4,6,15H,5H2,1H3
InChIKeyQALDQLCSZZGKSW-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'}

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

2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 107413783
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline (CID 103883747) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline is Cn1cnc(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is QALDQLCSZZGKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O2/c1-18-6-16-10(17-18)5-15-9-3-2-7(19(20)21)4-8(9)11(12,13)14/h2-4,6,15H,5H2,1H3.
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(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-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 103883747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).