2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide

C20H15F3N6O4S — CID 135438258

IUPAC2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)[nH]1)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H15F3N6O4S/c21-20(22,23)17(32)25-13-9-5-4-8-12(13)15-16(31)27-19(29-28-15)34-10-14(30)26-18(33)24-11-6-2-1-3-7-11/h1-9H,10H2,(H,25,32)(H,27,29,31)(H2,24,26,30,33)
InChIKeyCSAPRDGWGJGMEV-UHFFFAOYSA-N
MW492.44 g/mol
LogP2.77
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide

2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide (PubChem CID 135438258) has the molecular formula C20H15F3N6O4S and a molecular weight of 492.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide
PubChem CID135438258
Molecular FormulaC20H15F3N6O4S
Molecular Weight492.44 g/mol
Exact Mass492.08
IUPAC Name2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)[nH]1)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H15F3N6O4S/c21-20(22,23)17(32)25-13-9-5-4-8-12(13)15-16(31)27-19(29-28-15)34-10-14(30)26-18(33)24-11-6-2-1-3-7-11/h1-9H,10H2,(H,25,32)(H,27,29,31)(H2,24,26,30,33)
InChIKeyCSAPRDGWGJGMEV-UHFFFAOYSA-N
XLogP2.77
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide (CID 135438258) is 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide is O=C(CSc1nnc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)[nH]1)NC(=O)Nc1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide?
The InChIKey is CSAPRDGWGJGMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O4S/c21-20(22,23)17(32)25-13-9-5-4-8-12(13)15-16(31)27-19(29-28-15)34-10-14(30)26-18(33)24-11-6-2-1-3-7-11/h1-9H,10H2,(H,25,32)(H,27,29,31)(H2,24,26,30,33).
What are the key properties of 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide?
2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide has a molecular weight of 492.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[5-oxo-3-[2-oxo-2-(phenylcarbamoylamino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]phenyl]acetamide is sourced from PubChem (CID 135438258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).