N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C18H15F3N4O2S — CID 24654063

IUPACN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)13-5-2-7-15(11-13)28(26,27)24-14-6-1-4-12(10-14)17-23-22-16-8-3-9-25(16)17/h1-2,4-7,10-11,24H,3,8-9H2
InChIKeyCRJKPVBCVQXVGI-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.71
Rot. Bonds4

About N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24654063) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID24654063
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)13-5-2-7-15(11-13)28(26,27)24-14-6-1-4-12(10-14)17-23-22-16-8-3-9-25(16)17/h1-2,4-7,10-11,24H,3,8-9H2
InChIKeyCRJKPVBCVQXVGI-UHFFFAOYSA-N
XLogP3.71
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Fluoro-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 599796
N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)-3-(trifluoromethyl)benzene-1-sulfonamide
CID 17456069
4-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 2442536
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3,5-difluorobenzenesulfonamide
CID 17534303
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2,4-difluorobenzenesulfonamide
CID 24663009
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 25584210
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-fluorobenzenesulfonamide
CID 39341689
2-fluoro-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 40070554
4-tert-butyl-N-[4,5-difluoro-2-(5-methyl-4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24992923
4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
CID 24993247
4-tert-butyl-N-[2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
CID 24993248
4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
CID 59303010

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 24654063) is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CRJKPVBCVQXVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)13-5-2-7-15(11-13)28(26,27)24-14-6-1-4-12(10-14)17-23-22-16-8-3-9-25(16)17/h1-2,4-7,10-11,24H,3,8-9H2.
What are the key properties of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 408.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24654063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).