(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

C15H17F3N4O2S — CID 2649434

IUPAC(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C15H17F3N4O2S/c1-3-7-22-13(24)20-21-14(22)25-9(2)12(23)19-11-6-4-5-10(8-11)15(16,17)18/h4-6,8-9H,3,7H2,1-2H3,(H,19,23)(H,20,24)/t9-/m0/s1
InChIKeyMQAUBHKSILRTSK-VIFPVBQESA-N
MW374.39 g/mol
LogP3.12
Rot. Bonds6

About (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 2649434) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID2649434
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C15H17F3N4O2S/c1-3-7-22-13(24)20-21-14(22)25-9(2)12(23)19-11-6-4-5-10(8-11)15(16,17)18/h4-6,8-9H,3,7H2,1-2H3,(H,19,23)(H,20,24)/t9-/m0/s1
InChIKeyMQAUBHKSILRTSK-VIFPVBQESA-N
XLogP3.12
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2107354
N-(2-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2516470
5-(isopropylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-ol
CID 2743359
2-[(6-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135398997
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2494792
N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2507514
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2507584
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2524421
2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2939431
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 44521958
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2088989
N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 2649434) is (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is CCCn1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)n[nH]c1=O.
What is the InChIKey of (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MQAUBHKSILRTSK-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c1-3-7-22-13(24)20-21-14(22)25-9(2)12(23)19-11-6-4-5-10(8-11)15(16,17)18/h4-6,8-9H,3,7H2,1-2H3,(H,19,23)(H,20,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 374.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 2649434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).