(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

C18H13F3N4O3S — CID 2340372

IUPAC(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)11-7-4-8-12(9-11)22-14(26)13(10-5-2-1-3-6-10)29-16-15(27)23-17(28)25-24-16/h1-9,13H,(H,22,26)(H2,23,25,27,28)/t13-/m1/s1
InChIKeyXXWIBQHEXYZHAP-CYBMUJFWSA-N
MW422.39 g/mol
LogP2.95
Rot. Bonds5

About (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2340372) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2340372
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)11-7-4-8-12(9-11)22-14(26)13(10-5-2-1-3-6-10)29-16-15(27)23-17(28)25-24-16/h1-9,13H,(H,22,26)(H2,23,25,27,28)/t13-/m1/s1
InChIKeyXXWIBQHEXYZHAP-CYBMUJFWSA-N
XLogP2.95
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8010932
(2S)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40815325
2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18906044
4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907196
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46677017
2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60560960
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]butanamide
CID 110377257
N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19304949
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861968
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 21205758
3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21169020
N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19305813

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2340372) is (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XXWIBQHEXYZHAP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c19-18(20,21)11-7-4-8-12(9-11)22-14(26)13(10-5-2-1-3-6-10)29-16-15(27)23-17(28)25-24-16/h1-9,13H,(H,22,26)(H2,23,25,27,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 422.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2340372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).