(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H21FN4OS — CID 7675728

IUPAC(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)n1cnnc1S[C@@H](C)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4OS/c1-10(2)21-9-18-20-16(21)23-12(4)15(22)19-11(3)13-5-7-14(17)8-6-13/h5-12H,1-4H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyXWRBZLCQMPWMNZ-NEPJUHHUSA-N
MW336.44 g/mol
LogP3.36
Rot. Bonds6

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

(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7675728) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7675728
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)n1cnnc1S[C@@H](C)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4OS/c1-10(2)21-9-18-20-16(21)23-12(4)15(22)19-11(3)13-5-7-14(17)8-6-13/h5-12H,1-4H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyXWRBZLCQMPWMNZ-NEPJUHHUSA-N
XLogP3.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8024407
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7474142
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352485
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 46544949
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420900
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815480
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515155
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7239908
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
4-[[(2R)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7352460

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7675728) is (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(C)n1cnnc1S[C@@H](C)C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XWRBZLCQMPWMNZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-10(2)21-9-18-20-16(21)23-12(4)15(22)19-11(3)13-5-7-14(17)8-6-13/h5-12H,1-4H3,(H,19,22)/t11-,12+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 336.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 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-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7675728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).