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

C26H27N5O2S — CID 112775159

IUPAC2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCCOc1ccc(-n2c(SC(C)C(=O)NC(C)c3ccccc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C26H27N5O2S/c1-4-33-23-14-12-22(13-15-23)31-24(21-11-8-16-27-17-21)29-30-26(31)34-19(3)25(32)28-18(2)20-9-6-5-7-10-20/h5-19H,4H2,1-3H3,(H,28,32)
InChIKeyDGEDVQDWILXCDK-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.09
Rot. Bonds9

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

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide (PubChem CID 112775159) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
PubChem CID112775159
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCCOc1ccc(-n2c(SC(C)C(=O)NC(C)c3ccccc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C26H27N5O2S/c1-4-33-23-14-12-22(13-15-23)31-24(21-11-8-16-27-17-21)29-30-26(31)34-19(3)25(32)28-18(2)20-9-6-5-7-10-20/h5-19H,4H2,1-3H3,(H,28,32)
InChIKeyDGEDVQDWILXCDK-UHFFFAOYSA-N
XLogP5.09
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide with MolForge

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Related Compounds

(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 40940330
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168613
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 99156678
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 17423108
4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2084517
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2105611
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
1-(2-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2410408
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide (CID 112775159) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide is CCOc1ccc(-n2c(SC(C)C(=O)NC(C)c3ccccc3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
The InChIKey is DGEDVQDWILXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-4-33-23-14-12-22(13-15-23)31-24(21-11-8-16-27-17-21)29-30-26(31)34-19(3)25(32)28-18(2)20-9-6-5-7-10-20/h5-19H,4H2,1-3H3,(H,28,32).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide?
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide has a molecular weight of 473.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 112775159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).