(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C16H20FN5O2S — CID 27409116

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20FN5O2S/c1-9(13(23)19-14(24)20-16(2,3)4)25-15-18-12(21-22-15)10-7-5-6-8-11(10)17/h5-9H,1-4H3,(H,18,21,22)(H2,19,20,23,24)/t9-/m0/s1
InChIKeyYBNOVEKUDUPLMW-VIFPVBQESA-N
MW365.43 g/mol
LogP2.72
Rot. Bonds4

About (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 27409116) has the molecular formula C16H20FN5O2S and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID27409116
Molecular FormulaC16H20FN5O2S
Molecular Weight365.43 g/mol
Exact Mass365.13
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20FN5O2S/c1-9(13(23)19-14(24)20-16(2,3)4)25-15-18-12(21-22-15)10-7-5-6-8-11(10)17/h5-9H,1-4H3,(H,18,21,22)(H2,19,20,23,24)/t9-/m0/s1
InChIKeyYBNOVEKUDUPLMW-VIFPVBQESA-N
XLogP2.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954251
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954127
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422465
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51235708
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)propanamide
CID 42978543
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954004
N-(2-chloro-3-pyridinyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55422491
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954000
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 7770465
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11915151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 27409116) is (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YBNOVEKUDUPLMW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20FN5O2S/c1-9(13(23)19-14(24)20-16(2,3)4)25-15-18-12(21-22-15)10-7-5-6-8-11(10)17/h5-9H,1-4H3,(H,18,21,22)(H2,19,20,23,24)/t9-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 365.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 27409116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).