N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide

C19H14F3N5O2S — CID 154068622

IUPACN-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2n[nH]nc2C#N)cc1C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3N5O2S/c1-30(28,29)26-16-8-7-14(18-17(11-23)24-27-25-18)10-13(16)6-5-12-3-2-4-15(9-12)19(20,21)22/h2-10,26H,1H3,(H,24,25,27)
InChIKeyHOFIHJOBVQSSEF-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.90
Rot. Bonds5

About N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide

N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 154068622) has the molecular formula C19H14F3N5O2S and a molecular weight of 433.42 g/mol. Its IUPAC name is N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID154068622
Molecular FormulaC19H14F3N5O2S
Molecular Weight433.42 g/mol
Exact Mass433.08
IUPAC NameN-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2n[nH]nc2C#N)cc1C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F3N5O2S/c1-30(28,29)26-16-8-7-14(18-17(11-23)24-27-25-18)10-13(16)6-5-12-3-2-4-15(9-12)19(20,21)22/h2-10,26H,1H3,(H,24,25,27)
InChIKeyHOFIHJOBVQSSEF-UHFFFAOYSA-N
XLogP3.90
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477829
5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477670
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[3-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477715
5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477685
5-[5-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-2H-triazole-4-carbonitrile
CID 170147250
5-[1-[3-(trifluoromethyl)phenyl]indol-6-yl]-2H-triazole-4-carbonitrile
CID 122478931
5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478469
5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479305
N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 53341464
[3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane
CID 146557237

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 154068622) is N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2n[nH]nc2C#N)cc1C=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is HOFIHJOBVQSSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S/c1-30(28,29)26-16-8-7-14(18-17(11-23)24-27-25-18)10-13(16)6-5-12-3-2-4-15(9-12)19(20,21)22/h2-10,26H,1H3,(H,24,25,27).
What are the key properties of N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 433.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 154068622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).