N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C17H15F3N4O2S — CID 55914407

IUPACN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccc(Cn2cncn2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N4O2S/c18-17(19,20)15-5-2-6-16(8-15)27(25,26)23-9-13-3-1-4-14(7-13)10-24-12-21-11-22-24/h1-8,11-12,23H,9-10H2
InChIKeyDAIBRQGNBFEOLW-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.82
Rot. Bonds6

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

N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 55914407) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID55914407
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC NameN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccc(Cn2cncn2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N4O2S/c18-17(19,20)15-5-2-6-16(8-15)27(25,26)23-9-13-3-1-4-14(7-13)10-24-12-21-11-22-24/h1-8,11-12,23H,9-10H2
InChIKeyDAIBRQGNBFEOLW-UHFFFAOYSA-N
XLogP2.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
3-[(4-tert-butylphenyl)sulfonylamino]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55867467
3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 51320337
1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267305
2-(1,2,4-triazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3299775
5-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55751429
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 166187501
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
3-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide
CID 90588752

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 55914407) is N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1cccc(Cn2cncn2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DAIBRQGNBFEOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c18-17(19,20)15-5-2-6-16(8-15)27(25,26)23-9-13-3-1-4-14(7-13)10-24-12-21-11-22-24/h1-8,11-12,23H,9-10H2.
What are the key properties of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 55914407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).