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

C19H14F6N4O2S — CID 24654076

IUPACN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6N4O2S/c20-18(21,22)12-8-13(19(23,24)25)10-15(9-12)32(30,31)28-14-4-1-3-11(7-14)17-27-26-16-5-2-6-29(16)17/h1,3-4,7-10,28H,2,5-6H2
InChIKeyCTIVPWMWPJFNLW-UHFFFAOYSA-N
MW476.40 g/mol
LogP4.73
Rot. Bonds4

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

N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 24654076) has the molecular formula C19H14F6N4O2S and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID24654076
Molecular FormulaC19H14F6N4O2S
Molecular Weight476.40 g/mol
Exact Mass476.07
IUPAC NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6N4O2S/c20-18(21,22)12-8-13(19(23,24)25)10-15(9-12)32(30,31)28-14-4-1-3-11(7-14)17-27-26-16-5-2-6-29(16)17/h1,3-4,7-10,28H,2,5-6H2
InChIKeyCTIVPWMWPJFNLW-UHFFFAOYSA-N
XLogP4.73
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 24654076) is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(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]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1cc(C(F)(F)F)cc(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]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is CTIVPWMWPJFNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4O2S/c20-18(21,22)12-8-13(19(23,24)25)10-15(9-12)32(30,31)28-14-4-1-3-11(7-14)17-27-26-16-5-2-6-29(16)17/h1,3-4,7-10,28H,2,5-6H2.
What are the key properties of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 476.40 g/mol, XLogP of 4.73, 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]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24654076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).