3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H10F3N5O3 — CID 154749958

IUPAC3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C11H10F3N5O3/c12-11(13,14)7-5-6(1-2-8(7)19(21)22)15-4-3-9-16-10(20)18-17-9/h1-2,5,15H,3-4H2,(H2,16,17,18,20)
InChIKeyKSBXCPXKIZUXNY-UHFFFAOYSA-N
MW317.23 g/mol
LogP1.68
Rot. Bonds5

About 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 154749958) has the molecular formula C11H10F3N5O3 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID154749958
Molecular FormulaC11H10F3N5O3
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC Name3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C11H10F3N5O3/c12-11(13,14)7-5-6(1-2-8(7)19(21)22)15-4-3-9-16-10(20)18-17-9/h1-2,5,15H,3-4H2,(H2,16,17,18,20)
InChIKeyKSBXCPXKIZUXNY-UHFFFAOYSA-N
XLogP1.68
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
CID 103744326
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 154749958) is 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CCNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KSBXCPXKIZUXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3/c12-11(13,14)7-5-6(1-2-8(7)19(21)22)15-4-3-9-16-10(20)18-17-9/h1-2,5,15H,3-4H2,(H2,16,17,18,20).
What are the key properties of 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 317.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 154749958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).