2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide

C20H23N5OS — CID 39898028

IUPAC2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC(C)c1ccc(-n2cnnc2SCC(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C20H23N5OS/c1-15(2)16-6-8-18(9-7-16)25-14-23-24-20(25)27-13-19(26)22-12-10-17-5-3-4-11-21-17/h3-9,11,14-15H,10,12-13H2,1-2H3,(H,22,26)
InChIKeyXDDHLGXKTZQUHK-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.24
Rot. Bonds8

About 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide

2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 39898028) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID39898028
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC(C)c1ccc(-n2cnnc2SCC(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C20H23N5OS/c1-15(2)16-6-8-18(9-7-16)25-14-23-24-20(25)27-13-19(26)22-12-10-17-5-3-4-11-21-17/h3-9,11,14-15H,10,12-13H2,1-2H3,(H,22,26)
InChIKeyXDDHLGXKTZQUHK-UHFFFAOYSA-N
XLogP3.24
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide with MolForge

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Related Compounds

2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55933445
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331
N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 87006931
N-(3-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31775569
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
N-(5-fluoro-2-pyridinyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 52871197
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43072644
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 55712349
N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31784692

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide (CID 39898028) is 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide is CC(C)c1ccc(-n2cnnc2SCC(=O)NCCc2ccccn2)cc1.
What is the InChIKey of 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is XDDHLGXKTZQUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-15(2)16-6-8-18(9-7-16)25-14-23-24-20(25)27-13-19(26)22-12-10-17-5-3-4-11-21-17/h3-9,11,14-15H,10,12-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide?
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 381.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 39898028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).