(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide

C22H17F6N5O3S — CID 130177150

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C22H17F6N5O3S/c23-21(24,25)14-7-13(8-15(9-14)22(26,27)28)20-30-11-33(31-20)10-18(19(29)34)12-1-5-17(6-2-12)37(35,36)32-16-3-4-16/h1-2,5-11,16,32H,3-4H2,(H2,29,34)/b18-10+
InChIKeyHGTDOJDPLZVAEI-VCHYOVAHSA-N
MW545.47 g/mol
LogP3.91
Rot. Bonds7

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 130177150) has the molecular formula C22H17F6N5O3S and a molecular weight of 545.47 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
PubChem CID130177150
Molecular FormulaC22H17F6N5O3S
Molecular Weight545.47 g/mol
Exact Mass545.10
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C22H17F6N5O3S/c23-21(24,25)14-7-13(8-15(9-14)22(26,27)28)20-30-11-33(31-20)10-18(19(29)34)12-1-5-17(6-2-12)37(35,36)32-16-3-4-16/h1-2,5-11,16,32H,3-4H2,(H2,29,34)/b18-10+
InChIKeyHGTDOJDPLZVAEI-VCHYOVAHSA-N
XLogP3.91
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 163322276
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
CID 161086222
(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 130346769
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-(3-fluoroazetidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 160694648
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
CID 123148112
3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 149169675
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
CID 170270803
(E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide
CID 121369380
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-propan-2-ylcyclopropyl)-2-pyridin-4-ylprop-2-en-1-one
CID 166136756
(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 121367859
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
N-[2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 34508335

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide (CID 130177150) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is HGTDOJDPLZVAEI-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H17F6N5O3S/c23-21(24,25)14-7-13(8-15(9-14)22(26,27)28)20-30-11-33(31-20)10-18(19(29)34)12-1-5-17(6-2-12)37(35,36)32-16-3-4-16/h1-2,5-11,16,32H,3-4H2,(H2,29,34)/b18-10+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 545.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 130177150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).