N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H15FN4OS — CID 2515155

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncn1C)c1ccc(F)cc1
InChIInChI=1S/C13H15FN4OS/c1-9(10-3-5-11(14)6-4-10)16-12(19)7-20-13-17-15-8-18(13)2/h3-6,8-9H,7H2,1-2H3,(H,16,19)/t9-/m0/s1
InChIKeyGMUFBPBNGUGTKJ-VIFPVBQESA-N
MW294.36 g/mol
LogP1.92
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2515155) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2515155
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncn1C)c1ccc(F)cc1
InChIInChI=1S/C13H15FN4OS/c1-9(10-3-5-11(14)6-4-10)16-12(19)7-20-13-17-15-8-18(13)2/h3-6,8-9H,7H2,1-2H3,(H,16,19)/t9-/m0/s1
InChIKeyGMUFBPBNGUGTKJ-VIFPVBQESA-N
XLogP1.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608691
2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylacetamide
CID 47030874
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978076
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978073
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 91784680
2-(1-ethylimidazol-2-yl)sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 40791045
2-(1-ethylimidazol-2-yl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40791044
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40586121
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675728
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287047
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 40789946

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2515155) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@H](NC(=O)CSc1nncn1C)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GMUFBPBNGUGTKJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-9(10-3-5-11(14)6-4-10)16-12(19)7-20-13-17-15-8-18(13)2/h3-6,8-9H,7H2,1-2H3,(H,16,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 294.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2515155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).