(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide

C18H24FN5OS — CID 7989752

IUPAC(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NCC1CCCCC1
InChIInChI=1S/C18H24FN5OS/c1-12(17(25)21-11-13-7-3-2-4-8-13)26-18-23-22-16(24(18)20)14-9-5-6-10-15(14)19/h5-6,9-10,12-13H,2-4,7-8,11,20H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyMEWNENJCVLQABR-LBPRGKRZSA-N
MW377.49 g/mol
LogP2.98
Rot. Bonds6

About (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide

(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide (PubChem CID 7989752) has the molecular formula C18H24FN5OS and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
PubChem CID7989752
Molecular FormulaC18H24FN5OS
Molecular Weight377.49 g/mol
Exact Mass377.17
IUPAC Name(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NCC1CCCCC1
InChIInChI=1S/C18H24FN5OS/c1-12(17(25)21-11-13-7-3-2-4-8-13)26-18-23-22-16(24(18)20)14-9-5-6-10-15(14)19/h5-6,9-10,12-13H,2-4,7-8,11,20H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyMEWNENJCVLQABR-LBPRGKRZSA-N
XLogP2.98
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
N-(cyclohexylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784555
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 78703079
(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 9274136
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 78765007
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2R)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989746
(2S)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989745
N'-[(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 8950847
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 78589501
(2R)-N-(cyclohexylmethyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40681873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide (CID 7989752) is (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide is C[C@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NCC1CCCCC1.
What is the InChIKey of (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide?
The InChIKey is MEWNENJCVLQABR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24FN5OS/c1-12(17(25)21-11-13-7-3-2-4-8-13)26-18-23-22-16(24(18)20)14-9-5-6-10-15(14)19/h5-6,9-10,12-13H,2-4,7-8,11,20H2,1H3,(H,21,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide?
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide has a molecular weight of 377.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide is sourced from PubChem (CID 7989752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).