N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide

C14H18FN5O3S — CID 72928625

IUPACN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
SMILESCc1nc(C)n(CCCNC(=O)c2cc(S(N)(=O)=O)ccc2F)n1
InChIInChI=1S/C14H18FN5O3S/c1-9-18-10(2)20(19-9)7-3-6-17-14(21)12-8-11(24(16,22)23)4-5-13(12)15/h4-5,8H,3,6-7H2,1-2H3,(H,17,21)(H2,16,22,23)
InChIKeyVRTRRRNWQGLETE-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.50
Rot. Bonds6

About N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide

N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide (PubChem CID 72928625) has the molecular formula C14H18FN5O3S and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
PubChem CID72928625
Molecular FormulaC14H18FN5O3S
Molecular Weight355.40 g/mol
Exact Mass355.11
IUPAC NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
SMILESCc1nc(C)n(CCCNC(=O)c2cc(S(N)(=O)=O)ccc2F)n1
InChIInChI=1S/C14H18FN5O3S/c1-9-18-10(2)20(19-9)7-3-6-17-14(21)12-8-11(24(16,22)23)4-5-13(12)15/h4-5,8H,3,6-7H2,1-2H3,(H,17,21)(H2,16,22,23)
InChIKeyVRTRRRNWQGLETE-UHFFFAOYSA-N
XLogP0.50
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide?
The IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide (CID 72928625) is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide.
What is the SMILES notation for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide?
The canonical SMILES for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide is Cc1nc(C)n(CCCNC(=O)c2cc(S(N)(=O)=O)ccc2F)n1.
What is the InChIKey of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide?
The InChIKey is VRTRRRNWQGLETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O3S/c1-9-18-10(2)20(19-9)7-3-6-17-14(21)12-8-11(24(16,22)23)4-5-13(12)15/h4-5,8H,3,6-7H2,1-2H3,(H,17,21)(H2,16,22,23).
What are the key properties of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide?
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide has a molecular weight of 355.40 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide is sourced from PubChem (CID 72928625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).