3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C12H15FN4O3S — CID 64510741

IUPAC3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2n[nH]c(C)n2)cc1F
InChIInChI=1S/C12H15FN4O3S/c1-8-14-12(16-15-8)7-17(2)21(18,19)9-4-5-11(20-3)10(13)6-9/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyPBIVRMOYWXPUSR-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.08
Rot. Bonds5

About 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64510741) has the molecular formula C12H15FN4O3S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64510741
Molecular FormulaC12H15FN4O3S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2n[nH]c(C)n2)cc1F
InChIInChI=1S/C12H15FN4O3S/c1-8-14-12(16-15-8)7-17(2)21(18,19)9-4-5-11(20-3)10(13)6-9/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyPBIVRMOYWXPUSR-UHFFFAOYSA-N
XLogP1.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

4-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 82844114
3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64510200
4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64511359
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 64511314
3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64512724
5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 65022286
5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 80642560
5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide
CID 114614521
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-5-sulfonamide
CID 113337763
2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64512691
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide
CID 64512501
2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64511312

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64510741) is 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2n[nH]c(C)n2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is PBIVRMOYWXPUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3S/c1-8-14-12(16-15-8)7-17(2)21(18,19)9-4-5-11(20-3)10(13)6-9/h4-6H,7H2,1-3H3,(H,14,15,16).
What are the key properties of 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64510741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).