2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile

C19H13F3N4S — CID 47498579

IUPAC2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
SMILESCn1c(C(C#N)=Cc2ccc(SC(F)(F)F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H13F3N4S/c1-26-17(14-5-3-2-4-6-14)24-25-18(26)15(12-23)11-13-7-9-16(10-8-13)27-19(20,21)22/h2-11H,1H3
InChIKeyHNKAHYONWOKBRG-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.16
Rot. Bonds4

About 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile

2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile (PubChem CID 47498579) has the molecular formula C19H13F3N4S and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
PubChem CID47498579
Molecular FormulaC19H13F3N4S
Molecular Weight386.40 g/mol
Exact Mass386.08
IUPAC Name2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
SMILESCn1c(C(C#N)=Cc2ccc(SC(F)(F)F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C19H13F3N4S/c1-26-17(14-5-3-2-4-6-14)24-25-18(26)15(12-23)11-13-7-9-16(10-8-13)27-19(20,21)22/h2-11H,1H3
InChIKeyHNKAHYONWOKBRG-UHFFFAOYSA-N
XLogP5.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile (CID 47498579) is 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile is Cn1c(C(C#N)=Cc2ccc(SC(F)(F)F)cc2)nnc1-c1ccccc1.
What is the InChIKey of 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile?
The InChIKey is HNKAHYONWOKBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4S/c1-26-17(14-5-3-2-4-6-14)24-25-18(26)15(12-23)11-13-7-9-16(10-8-13)27-19(20,21)22/h2-11H,1H3.
What are the key properties of 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile?
2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile has a molecular weight of 386.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 47498579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).