N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide

C13H10ClFN4O2S2 — CID 4768949

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cccs1
InChIInChI=1S/C13H10ClFN4O2S2/c14-11-6-10(15)4-3-9(11)7-19-8-16-13(17-19)18-23(20,21)12-2-1-5-22-12/h1-6,8H,7H2,(H,17,18)
InChIKeyIXMHAIMGUDSAIS-UHFFFAOYSA-N
MW372.83 g/mol
LogP2.98
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide (PubChem CID 4768949) has the molecular formula C13H10ClFN4O2S2 and a molecular weight of 372.83 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
PubChem CID4768949
Molecular FormulaC13H10ClFN4O2S2
Molecular Weight372.83 g/mol
Exact Mass371.99
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cccs1
InChIInChI=1S/C13H10ClFN4O2S2/c14-11-6-10(15)4-3-9(11)7-19-8-16-13(17-19)18-23(20,21)12-2-1-5-22-12/h1-6,8H,7H2,(H,17,18)
InChIKeyIXMHAIMGUDSAIS-UHFFFAOYSA-N
XLogP2.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Chloro-N-{2-ethyl-1-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]butyl}thiophene-2-sulfonamide
CID 11224868
7-(2-Chlorophenyl)-5-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 3630784
7-(2-Chloro-6-fluorophenyl)-5-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 4175177
N-{1-[(4-Chlorophenyl)methyl]-1H-1,2,4-triazol-3-YL}-2,5-difluorobenzene-1-sulfonamide
CID 22771831
N-{1-[(4-Chlorophenyl)methyl]-1H-1,2,4-triazol-3-YL}-3,4-difluorobenzene-1-sulfonamide
CID 22771832
N-[1-(2-chlorobenzyl)-1H-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
CID 22771873
1-[(2-Chlorophenyl)-(2,5-difluorophenyl)sulfonylmethyl]-1,2,4-triazole
CID 20195440
5-chloro-N-[2-ethyl-1-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-iodobutyl]thiophene-2-sulfonamide
CID 68808161
5-chloro-N-[2-ethyl-4-[2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]butyl]thiophene-2-sulfonamide
CID 69430729
N~2~-[1-(4-Fluorobenzyl)-1H-1,2,4-triazol-3-YL]-2-thiophenesulfonamide
CID 4768432
4-chloro-N-[1-(2-chloro-4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 4769358
4-chloro-N-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 4769802

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide (CID 4768949) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cccs1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is IXMHAIMGUDSAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2S2/c14-11-6-10(15)4-3-9(11)7-19-8-16-13(17-19)18-23(20,21)12-2-1-5-22-12/h1-6,8H,7H2,(H,17,18).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 372.83 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 4768949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).