2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C18H15F3N6O3 — CID 25343018

IUPAC2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N6O3/c1-11-13(3-2-4-15(11)27(29)30)23-8-17(28)25-14-7-12(18(19,20)21)5-6-16(14)26-10-22-9-24-26/h2-7,9-10,23H,8H2,1H3,(H,25,28)
InChIKeyNSAILUMHSYOXQZ-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.55
Rot. Bonds6

About 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 25343018) has the molecular formula C18H15F3N6O3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID25343018
Molecular FormulaC18H15F3N6O3
Molecular Weight420.35 g/mol
Exact Mass420.12
IUPAC Name2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N6O3/c1-11-13(3-2-4-15(11)27(29)30)23-8-17(28)25-14-7-12(18(19,20)21)5-6-16(14)26-10-22-9-24-26/h2-7,9-10,23H,8H2,1H3,(H,25,28)
InChIKeyNSAILUMHSYOXQZ-UHFFFAOYSA-N
XLogP3.55
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate
CID 55989211
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 42114984
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25495842
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34673257
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 27160087
N-(2-methylphenyl)-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]-propylamino]acetamide
CID 27221691
5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 24981296
2-(2-propoxyphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 16549157
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24982239

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 25343018) is 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is Cc1c(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NSAILUMHSYOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3/c1-11-13(3-2-4-15(11)27(29)30)23-8-17(28)25-14-7-12(18(19,20)21)5-6-16(14)26-10-22-9-24-26/h2-7,9-10,23H,8H2,1H3,(H,25,28).
What are the key properties of 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 420.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25343018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).