(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

C21H21FN4OS — CID 8635874

IUPAC(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESC[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H21FN4OS/c1-14(20(27)23-13-15-7-11-17(22)12-8-15)28-21-24-19(16-9-10-16)26(25-21)18-5-3-2-4-6-18/h2-8,11-12,14,16H,9-10,13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyDQQMNERUPAFUGU-AWEZNQCLSA-N
MW396.49 g/mol
LogP4.08
Rot. Bonds7

About (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide

(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 8635874) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID8635874
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESC[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H21FN4OS/c1-14(20(27)23-13-15-7-11-17(22)12-8-15)28-21-24-19(16-9-10-16)26(25-21)18-5-3-2-4-6-18/h2-8,11-12,14,16H,9-10,13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyDQQMNERUPAFUGU-AWEZNQCLSA-N
XLogP4.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7996107
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7996163
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7420505
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7420506
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420528
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46621478
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41105174
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55421097
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8636040
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 9437375
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9361111
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9361113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (CID 8635874) is (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is DQQMNERUPAFUGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14(20(27)23-13-15-7-11-17(22)12-8-15)28-21-24-19(16-9-10-16)26(25-21)18-5-3-2-4-6-18/h2-8,11-12,14,16H,9-10,13H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 396.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 8635874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).