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

C15H17F3N4O2S — CID 2649437

IUPAC(2R)-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-/m1/s1
InChIKeyMQAUBHKSILRTSK-SECBINFHSA-N
MW374.39 g/mol
LogP3.12
Rot. Bonds6

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

(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 2649437) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID2649437
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name(2R)-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-/m1/s1
InChIKeyMQAUBHKSILRTSK-SECBINFHSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 2649437) is (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-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 (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MQAUBHKSILRTSK-SECBINFHSA-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-/m1/s1.
What are the key properties of (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
(2R)-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 (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 2649437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).