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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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).