3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

C15H12ClFN4O2S — CID 17171324

IUPAC3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN4O2S/c16-14-7-13(5-6-15(14)17)24(22,23)20-12-3-1-11(2-4-12)8-21-10-18-9-19-21/h1-7,9-10,20H,8H2
InChIKeyDVECBDRTHMVSHS-UHFFFAOYSA-N
MW366.81 g/mol
LogP2.92
Rot. Bonds5

About 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 17171324) has the molecular formula C15H12ClFN4O2S and a molecular weight of 366.81 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID17171324
Molecular FormulaC15H12ClFN4O2S
Molecular Weight366.81 g/mol
Exact Mass366.04
IUPAC Name3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFN4O2S/c16-14-7-13(5-6-15(14)17)24(22,23)20-12-3-1-11(2-4-12)8-21-10-18-9-19-21/h1-7,9-10,20H,8H2
InChIKeyDVECBDRTHMVSHS-UHFFFAOYSA-N
XLogP2.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (CID 17171324) is 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is DVECBDRTHMVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S/c16-14-7-13(5-6-15(14)17)24(22,23)20-12-3-1-11(2-4-12)8-21-10-18-9-19-21/h1-7,9-10,20H,8H2.
What are the key properties of 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 366.81 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 17171324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).