2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide

C16H20FN5O2S — CID 50979046

IUPAC2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide
SMILESCCc1nc(SCC(=O)NC(C)C(=O)Nc2ccc(F)cc2C)n[nH]1
InChIInChI=1S/C16H20FN5O2S/c1-4-13-20-16(22-21-13)25-8-14(23)18-10(3)15(24)19-12-6-5-11(17)7-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,23)(H,19,24)(H,20,21,22)
InChIKeyFHTBNWMEVQSBOY-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.05
Rot. Bonds7

About 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide

2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide (PubChem CID 50979046) has the molecular formula C16H20FN5O2S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide
PubChem CID50979046
Molecular FormulaC16H20FN5O2S
Molecular Weight365.43 g/mol
Exact Mass365.13
IUPAC Name2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide
SMILESCCc1nc(SCC(=O)NC(C)C(=O)Nc2ccc(F)cc2C)n[nH]1
InChIInChI=1S/C16H20FN5O2S/c1-4-13-20-16(22-21-13)25-8-14(23)18-10(3)15(24)19-12-6-5-11(17)7-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,23)(H,19,24)(H,20,21,22)
InChIKeyFHTBNWMEVQSBOY-UHFFFAOYSA-N
XLogP2.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide?
The IUPAC name of 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide (CID 50979046) is 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide.
What is the SMILES notation for 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide?
The canonical SMILES for 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide is CCc1nc(SCC(=O)NC(C)C(=O)Nc2ccc(F)cc2C)n[nH]1.
What is the InChIKey of 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide?
The InChIKey is FHTBNWMEVQSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2S/c1-4-13-20-16(22-21-13)25-8-14(23)18-10(3)15(24)19-12-6-5-11(17)7-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,23)(H,19,24)(H,20,21,22).
What are the key properties of 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide?
2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide has a molecular weight of 365.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluoro-2-methylphenyl)propanamide is sourced from PubChem (CID 50979046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).