(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

C17H14F3N5OS — CID 8010932

IUPAC(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1nc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)11-7-4-8-12(9-11)22-14(26)13(10-5-2-1-3-6-10)27-16-23-15(21)24-25-16/h1-9,13H,(H,22,26)(H3,21,23,24,25)/t13-/m1/s1
InChIKeyBVEZJGWSVDICLC-CYBMUJFWSA-N
MW393.39 g/mol
LogP3.88
Rot. Bonds5

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

(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 8010932) has the molecular formula C17H14F3N5OS and a molecular weight of 393.39 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID8010932
Molecular FormulaC17H14F3N5OS
Molecular Weight393.39 g/mol
Exact Mass393.09
IUPAC Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNc1nc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n[nH]1
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)11-7-4-8-12(9-11)22-14(26)13(10-5-2-1-3-6-10)27-16-23-15(21)24-25-16/h1-9,13H,(H,22,26)(H3,21,23,24,25)/t13-/m1/s1
InChIKeyBVEZJGWSVDICLC-CYBMUJFWSA-N
XLogP3.88
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40815325
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2340372
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 41082155
2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18906044
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40623023
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861968
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 40881785
4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907196
2-phenyl-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60560960
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46677017
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7698044
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 55476677

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 8010932) is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is Nc1nc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n[nH]1.
What is the InChIKey of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BVEZJGWSVDICLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14F3N5OS/c18-17(19,20)11-7-4-8-12(9-11)22-14(26)13(10-5-2-1-3-6-10)27-16-23-15(21)24-25-16/h1-9,13H,(H,22,26)(H3,21,23,24,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 393.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 8010932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).