N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H29N7O2S — CID 78223880

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NC3CCC4CNNC4C3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C24H29N7O2S/c1-2-33-20-9-7-19(8-10-20)31-23(17-4-3-11-25-13-17)29-30-24(31)34-15-22(32)27-18-6-5-16-14-26-28-21(16)12-18/h3-4,7-11,13,16,18,21,26,28H,2,5-6,12,14-15H2,1H3,(H,27,32)
InChIKeyPXKQVZPZLRNMTH-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.58
Rot. Bonds8

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 78223880) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID78223880
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NC3CCC4CNNC4C3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C24H29N7O2S/c1-2-33-20-9-7-19(8-10-20)31-23(17-4-3-11-25-13-17)29-30-24(31)34-15-22(32)27-18-6-5-16-14-26-28-21(16)12-18/h3-4,7-11,13,16,18,21,26,28H,2,5-6,12,14-15H2,1H3,(H,27,32)
InChIKeyPXKQVZPZLRNMTH-UHFFFAOYSA-N
XLogP2.58
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 41152183
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 134014695
3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 99156678
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2105611
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2392871
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
N-cyclohexyl-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946606
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
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 N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 78223880) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NC3CCC4CNNC4C3)nnc2-c2cccnc2)cc1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PXKQVZPZLRNMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-2-33-20-9-7-19(8-10-20)31-23(17-4-3-11-25-13-17)29-30-24(31)34-15-22(32)27-18-6-5-16-14-26-28-21(16)12-18/h3-4,7-11,13,16,18,21,26,28H,2,5-6,12,14-15H2,1H3,(H,27,32).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.61 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 78223880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).