2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide

C18H18F3N5O2S — CID 4854579

IUPAC2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCn1c(-c2ccco2)nn(CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1=S
InChIInChI=1S/C18H18F3N5O2S/c1-3-25-17(13-5-4-8-28-13)23-26(18(25)29)10-24(2)9-14(27)22-12-7-6-11(19)15(20)16(12)21/h4-8H,3,9-10H2,1-2H3,(H,22,27)
InChIKeyZBYRBZAWFRQHLF-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.64
Rot. Bonds7

About 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 4854579) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID4854579
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCn1c(-c2ccco2)nn(CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1=S
InChIInChI=1S/C18H18F3N5O2S/c1-3-25-17(13-5-4-8-28-13)23-26(18(25)29)10-24(2)9-14(27)22-12-7-6-11(19)15(20)16(12)21/h4-8H,3,9-10H2,1-2H3,(H,22,27)
InChIKeyZBYRBZAWFRQHLF-UHFFFAOYSA-N
XLogP3.64
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide (CID 4854579) is 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide is CCn1c(-c2ccco2)nn(CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1=S.
What is the InChIKey of 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is ZBYRBZAWFRQHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-3-25-17(13-5-4-8-28-13)23-26(18(25)29)10-24(2)9-14(27)22-12-7-6-11(19)15(20)16(12)21/h4-8H,3,9-10H2,1-2H3,(H,22,27).
What are the key properties of 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 425.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 4854579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).