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

C12H14FN5OS — CID 8949359

IUPAC(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESC[C@@H](Sc1nncn1N)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H14FN5OS/c1-8(20-12-17-16-7-18(12)14)11(19)15-6-9-2-4-10(13)5-3-9/h2-5,7-8H,6,14H2,1H3,(H,15,19)/t8-/m1/s1
InChIKeyLEZCNTWWKUEHET-MRVPVSSYSA-N
MW295.34 g/mol
LogP0.93
Rot. Bonds5

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

(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 8949359) has the molecular formula C12H14FN5OS and a molecular weight of 295.34 g/mol. Its IUPAC name is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID8949359
Molecular FormulaC12H14FN5OS
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESC[C@@H](Sc1nncn1N)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H14FN5OS/c1-8(20-12-17-16-7-18(12)14)11(19)15-6-9-2-4-10(13)5-3-9/h2-5,7-8H,6,14H2,1H3,(H,15,19)/t8-/m1/s1
InChIKeyLEZCNTWWKUEHET-MRVPVSSYSA-N
XLogP0.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7989517
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 45134923
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8959736
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 24500214
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 17479395
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51234880
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2508772
N-[(4-fluorophenyl)methyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46666129
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294554
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 26745796
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 46621783
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide (CID 8949359) is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is C[C@@H](Sc1nncn1N)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is LEZCNTWWKUEHET-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14FN5OS/c1-8(20-12-17-16-7-18(12)14)11(19)15-6-9-2-4-10(13)5-3-9/h2-5,7-8H,6,14H2,1H3,(H,15,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide?
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 295.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 8949359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).