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

C18H19N5O2S — CID 99156678

IUPAC3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-n2c(SCCC(N)=O)nnc2-c2cccnc2)cc1
InChIInChI=1S/C18H19N5O2S/c1-2-25-15-7-5-14(6-8-15)23-17(13-4-3-10-20-12-13)21-22-18(23)26-11-9-16(19)24/h3-8,10,12H,2,9,11H2,1H3,(H2,19,24)
InChIKeyPJDRBDPEMNZQDJ-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.70
Rot. Bonds8

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

3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 99156678) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID99156678
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-n2c(SCCC(N)=O)nnc2-c2cccnc2)cc1
InChIInChI=1S/C18H19N5O2S/c1-2-25-15-7-5-14(6-8-15)23-17(13-4-3-10-20-12-13)21-22-18(23)26-11-9-16(19)24/h3-8,10,12H,2,9,11H2,1H3,(H2,19,24)
InChIKeyPJDRBDPEMNZQDJ-UHFFFAOYSA-N
XLogP2.70
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2084517
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
1-(2-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2410408
4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571636
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23971426
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2060106
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 134014695
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23971306
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112775182

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 99156678) is 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOc1ccc(-n2c(SCCC(N)=O)nnc2-c2cccnc2)cc1.
What is the InChIKey of 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PJDRBDPEMNZQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-2-25-15-7-5-14(6-8-15)23-17(13-4-3-10-20-12-13)21-22-18(23)26-11-9-16(19)24/h3-8,10,12H,2,9,11H2,1H3,(H2,19,24).
What are the key properties of 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 369.45 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 99156678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).