4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

C9H7F4N5O2S — CID 118711627

IUPAC4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIInChI=1S/C9H7F4N5O2S/c10-4-6(12)9(21(15,19)20)7(13)5(11)8(4)18-2-3(1-14)16-17-18/h2H,1,14H2,(H2,15,19,20)
InChIKeyMYVKQDUAXMPPSE-UHFFFAOYSA-N
MW325.25 g/mol
LogP-0.07
Rot. Bonds3

About 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 118711627) has the molecular formula C9H7F4N5O2S and a molecular weight of 325.25 g/mol. Its IUPAC name is 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID118711627
Molecular FormulaC9H7F4N5O2S
Molecular Weight325.25 g/mol
Exact Mass325.03
IUPAC Name4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1
InChIInChI=1S/C9H7F4N5O2S/c10-4-6(12)9(21(15,19)20)7(13)5(11)8(4)18-2-3(1-14)16-17-18/h2H,1,14H2,(H2,15,19,20)
InChIKeyMYVKQDUAXMPPSE-UHFFFAOYSA-N
XLogP-0.07
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-Cyclohexyl-1h-1,2,3-Triazol-1-Yl)-2,3,5,6-Tetrafluorobenzenesulfonamide
CID 53389268
4-[4-(2-Bromoethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
CID 118711622
4-[4-(3-Chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
CID 118711623
4-[4-(Anilinomethyl)triazol-1-yl]benzenesulfonamide
CID 134131659
4-[4-(Aminomethyl)triazol-1-yl]benzenesulfonamide
CID 82198349
4-[4-(2-Bromoethyl)triazol-1-yl]benzenesulfonamide
CID 118711614
4-[4-(3-Chloropropyl)triazol-1-yl]benzenesulfonamide
CID 118711615
4-[4-(4-Chlorobutyl)triazol-1-yl]benzenesulfonamide
CID 118711616
2,3,5,6-Tetrafluoro-4-(4-phenyltriazol-1-yl)benzenesulfonamide
CID 118711620
4-[4-(4-Chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
CID 118711624
2,3,5,6-Tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
CID 118711625
tert-butyl N-[[1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)triazol-4-yl]methyl]carbamate
CID 118711626

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (CID 118711627) is 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is NCc1cn(-c2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)nn1.
What is the InChIKey of 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is MYVKQDUAXMPPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N5O2S/c10-4-6(12)9(21(15,19)20)7(13)5(11)8(4)18-2-3(1-14)16-17-18/h2H,1,14H2,(H2,15,19,20).
What are the key properties of 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 325.25 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 118711627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).