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

C16H21FN4O2S — CID 7455801

IUPAC(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C16H21FN4O2S/c1-4-9-21-15(23)19-20-16(21)24-11(3)14(22)18-10(2)12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,22)(H,19,23)/t10-,11+/m1/s1
InChIKeyKLTVONAMNQSLOM-MNOVXSKESA-N
MW352.44 g/mol
LogP2.48
Rot. Bonds7

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

(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7455801) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7455801
Molecular FormulaC16H21FN4O2S
Molecular Weight352.44 g/mol
Exact Mass352.14
IUPAC Name(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C16H21FN4O2S/c1-4-9-21-15(23)19-20-16(21)24-11(3)14(22)18-10(2)12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,22)(H,19,23)/t10-,11+/m1/s1
InChIKeyKLTVONAMNQSLOM-MNOVXSKESA-N
XLogP2.48
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7455801) is (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is KLTVONAMNQSLOM-MNOVXSKESA-N. The full InChI is InChI=1S/C16H21FN4O2S/c1-4-9-21-15(23)19-20-16(21)24-11(3)14(22)18-10(2)12-5-7-13(17)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,18,22)(H,19,23)/t10-,11+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 352.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7455801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).