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

C15H19N5O4S — CID 133414465

IUPAC3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
SMILESCC(Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1nnc2n1CCCC2
InChIInChI=1S/C15H19N5O4S/c1-10(15-18-17-13-8-3-4-9-19(13)15)16-11-6-5-7-12(25(2,23)24)14(11)20(21)22/h5-7,10,16H,3-4,8-9H2,1-2H3
InChIKeyJXRWBWCXFLHGII-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.10
Rot. Bonds5

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

3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline (PubChem CID 133414465) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
PubChem CID133414465
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
SMILESCC(Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1nnc2n1CCCC2
InChIInChI=1S/C15H19N5O4S/c1-10(15-18-17-13-8-3-4-9-19(13)15)16-11-6-5-7-12(25(2,23)24)14(11)20(21)22/h5-7,10,16H,3-4,8-9H2,1-2H3
InChIKeyJXRWBWCXFLHGII-UHFFFAOYSA-N
XLogP2.10
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline?
The IUPAC name of 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) is 3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline is CC(Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1nnc2n1CCCC2.
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline?
The InChIKey is JXRWBWCXFLHGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-10(15-18-17-13-8-3-4-9-19(13)15)16-11-6-5-7-12(25(2,23)24)14(11)20(21)22/h5-7,10,16H,3-4,8-9H2,1-2H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline?
3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline has a molecular weight of 365.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline is sourced from PubChem (CID 133414465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).