N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H19N5OS — CID 4825202

IUPACN-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C18H19N5OS/c1-3-13-4-6-15(7-5-13)20-17(24)12(2)25-18-21-16(22-23-18)14-8-10-19-11-9-14/h4-12H,3H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyYBYHPRFXFGJNAN-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.55
Rot. Bonds6

About N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 4825202) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID4825202
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C18H19N5OS/c1-3-13-4-6-15(7-5-13)20-17(24)12(2)25-18-21-16(22-23-18)14-8-10-19-11-9-14/h4-12H,3H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyYBYHPRFXFGJNAN-UHFFFAOYSA-N
XLogP3.55
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419685
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7914346
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7538253
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
(2S)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7723486
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
CID 4266132
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 4825202) is N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccncc3)n2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is YBYHPRFXFGJNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-3-13-4-6-15(7-5-13)20-17(24)12(2)25-18-21-16(22-23-18)14-8-10-19-11-9-14/h4-12H,3H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 353.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 4825202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).