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

C20H19FN4O2S — CID 110607571

IUPACN-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCn1c(SCCC(=O)NCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C20H19FN4O2S/c1-25-19(15-5-3-2-4-6-15)23-24-20(25)28-12-11-18(27)22-13-17(26)14-7-9-16(21)10-8-14/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyNGLYWXGLDAEORO-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.10
Rot. Bonds8

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

N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 110607571) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID110607571
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCn1c(SCCC(=O)NCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C20H19FN4O2S/c1-25-19(15-5-3-2-4-6-15)23-24-20(25)28-12-11-18(27)22-13-17(26)14-7-9-16(21)10-8-14/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyNGLYWXGLDAEORO-UHFFFAOYSA-N
XLogP3.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
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4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
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N-(furan-2-ylmethyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(1H-indol-3-ylmethyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
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3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylpropanamide
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N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide
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N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458
1-(4-fluorophenyl)-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 18078943
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 110607571) is N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cn1c(SCCC(=O)NCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is NGLYWXGLDAEORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-25-19(15-5-3-2-4-6-15)23-24-20(25)28-12-11-18(27)22-13-17(26)14-7-9-16(21)10-8-14/h2-10H,11-13H2,1H3,(H,22,27).
What are the key properties of N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 398.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-oxoethyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 110607571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).