5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one

C18H15F3N4OS — CID 2766586

IUPAC5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESC=CCn1c(-c2ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
InChIInChI=1S/C18H15F3N4OS/c1-2-8-25-16(22-23-17(25)27)13-6-7-15(26)24(11-13)10-12-4-3-5-14(9-12)18(19,20)21/h2-7,9,11H,1,8,10H2,(H,23,27)
InChIKeyKQMJNQNYEGJLBG-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.02
Rot. Bonds5

About 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one

5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one (PubChem CID 2766586) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
PubChem CID2766586
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
SMILESC=CCn1c(-c2ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S
InChIInChI=1S/C18H15F3N4OS/c1-2-8-25-16(22-23-17(25)27)13-6-7-15(26)24(11-13)10-12-4-3-5-14(9-12)18(19,20)21/h2-7,9,11H,1,8,10H2,(H,23,27)
InChIKeyKQMJNQNYEGJLBG-UHFFFAOYSA-N
XLogP4.02
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one (CID 2766586) is 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one is C=CCn1c(-c2ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c2)n[nH]c1=S.
What is the InChIKey of 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
The InChIKey is KQMJNQNYEGJLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-2-8-25-16(22-23-17(25)27)13-6-7-15(26)24(11-13)10-12-4-3-5-14(9-12)18(19,20)21/h2-7,9,11H,1,8,10H2,(H,23,27).
What are the key properties of 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one?
5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one has a molecular weight of 392.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 2766586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).