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

C12H11ClF4N4O2S — CID 118711624

IUPAC4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCCl)nn2)c(F)c1F
InChIInChI=1S/C12H11ClF4N4O2S/c13-4-2-1-3-6-5-21(20-19-6)11-7(14)9(16)12(24(18,22)23)10(17)8(11)15/h5H,1-4H2,(H2,18,22,23)
InChIKeyOKGJHKFCKBDZDS-UHFFFAOYSA-N
MW386.76 g/mol
LogP2.03
Rot. Bonds6

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

4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 118711624) has the molecular formula C12H11ClF4N4O2S and a molecular weight of 386.76 g/mol. Its IUPAC name is 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID118711624
Molecular FormulaC12H11ClF4N4O2S
Molecular Weight386.76 g/mol
Exact Mass386.02
IUPAC Name4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCCl)nn2)c(F)c1F
InChIInChI=1S/C12H11ClF4N4O2S/c13-4-2-1-3-6-5-21(20-19-6)11-7(14)9(16)12(24(18,22)23)10(17)8(11)15/h5H,1-4H2,(H2,18,22,23)
InChIKeyOKGJHKFCKBDZDS-UHFFFAOYSA-N
XLogP2.03
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (CID 118711624) is 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCCl)nn2)c(F)c1F.
What is the InChIKey of 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is OKGJHKFCKBDZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4N4O2S/c13-4-2-1-3-6-5-21(20-19-6)11-7(14)9(16)12(24(18,22)23)10(17)8(11)15/h5H,1-4H2,(H2,18,22,23).
What are the key properties of 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 386.76 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobutyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 118711624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).