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

C18H17F2N5OS — CID 8996184

IUPAC(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESC[C@H](Sc1nnc(Cc2ccc(F)cc2)n1N)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H17F2N5OS/c1-11(17(26)22-15-4-2-3-14(20)10-15)27-18-24-23-16(25(18)21)9-12-5-7-13(19)8-6-12/h2-8,10-11H,9,21H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyGOWISYREPQKBTH-NSHDSACASA-N
MW389.43 g/mol
LogP2.98
Rot. Bonds6

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

(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide (PubChem CID 8996184) has the molecular formula C18H17F2N5OS and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
PubChem CID8996184
Molecular FormulaC18H17F2N5OS
Molecular Weight389.43 g/mol
Exact Mass389.11
IUPAC Name(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESC[C@H](Sc1nnc(Cc2ccc(F)cc2)n1N)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H17F2N5OS/c1-11(17(26)22-15-4-2-3-14(20)10-15)27-18-24-23-16(25(18)21)9-12-5-7-13(19)8-6-12/h2-8,10-11H,9,21H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyGOWISYREPQKBTH-NSHDSACASA-N
XLogP2.98
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8996299
(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8996181
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 24501530
(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743580
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2105871
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46619376
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383221
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7590664
N-(3-acetylphenyl)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3996524
(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7413608
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide (CID 8996184) is (2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide is C[C@H](Sc1nnc(Cc2ccc(F)cc2)n1N)C(=O)Nc1cccc(F)c1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
The InChIKey is GOWISYREPQKBTH-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2N5OS/c1-11(17(26)22-15-4-2-3-14(20)10-15)27-18-24-23-16(25(18)21)9-12-5-7-13(19)8-6-12/h2-8,10-11H,9,21H2,1H3,(H,22,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide has a molecular weight of 389.43 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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 8996184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).