2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline

C15H16F3N5O4S — CID 133374598

IUPAC2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nnc2n1CCCC2
InChIInChI=1S/C15H16F3N5O4S/c1-9(14-21-20-13-4-2-3-7-22(13)14)19-11-6-5-10(8-12(11)23(24)25)28(26,27)15(16,17)18/h5-6,8-9,19H,2-4,7H2,1H3
InChIKeyIUMNAWCQVVJXKW-UHFFFAOYSA-N
MW419.39 g/mol
LogP2.99
Rot. Bonds5

About 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline

2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline (PubChem CID 133374598) has the molecular formula C15H16F3N5O4S and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
PubChem CID133374598
Molecular FormulaC15H16F3N5O4S
Molecular Weight419.39 g/mol
Exact Mass419.09
IUPAC Name2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nnc2n1CCCC2
InChIInChI=1S/C15H16F3N5O4S/c1-9(14-21-20-13-4-2-3-7-22(13)14)19-11-6-5-10(8-12(11)23(24)25)28(26,27)15(16,17)18/h5-6,8-9,19H,2-4,7H2,1H3
InChIKeyIUMNAWCQVVJXKW-UHFFFAOYSA-N
XLogP2.99
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone
CID 133374521
2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile
CID 97260629
3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
CID 133414465
2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365419
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
3-methyl-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine
CID 133443794
2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133363960
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24590572
4-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 133382980
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline (CID 133374598) is 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline is CC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nnc2n1CCCC2.
What is the InChIKey of 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is IUMNAWCQVVJXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O4S/c1-9(14-21-20-13-4-2-3-7-22(13)14)19-11-6-5-10(8-12(11)23(24)25)28(26,27)15(16,17)18/h5-6,8-9,19H,2-4,7H2,1H3.
What are the key properties of 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 419.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133374598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).