N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H29FN4OS — CID 112770626

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)nnc1-c1ccc(F)cc1
InChIInChI=1S/C24H29FN4OS/c1-6-29-23(17-10-12-18(25)13-11-17)27-28-24(29)31-14-21(30)26-22-19(15(2)3)8-7-9-20(22)16(4)5/h7-13,15-16H,6,14H2,1-5H3,(H,26,30)
InChIKeyJDGGRARGYBVUNX-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.08
Rot. Bonds8

About N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112770626) has the molecular formula C24H29FN4OS and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112770626
Molecular FormulaC24H29FN4OS
Molecular Weight440.59 g/mol
Exact Mass440.20
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)nnc1-c1ccc(F)cc1
InChIInChI=1S/C24H29FN4OS/c1-6-29-23(17-10-12-18(25)13-11-17)27-28-24(29)31-14-21(30)26-22-19(15(2)3)8-7-9-20(22)16(4)5/h7-13,15-16H,6,14H2,1-5H3,(H,26,30)
InChIKeyJDGGRARGYBVUNX-UHFFFAOYSA-N
XLogP6.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 41231546
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
N-(2,6-difluorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618492
N-[2,6-di(propan-2-yl)phenyl]-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770682
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7459633
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729647
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1289343
N-(2,6-dichlorophenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3611058
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303156
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19729660
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1135996
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19641892

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112770626) is N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)nnc1-c1ccc(F)cc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JDGGRARGYBVUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4OS/c1-6-29-23(17-10-12-18(25)13-11-17)27-28-24(29)31-14-21(30)26-22-19(15(2)3)8-7-9-20(22)16(4)5/h7-13,15-16H,6,14H2,1-5H3,(H,26,30).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112770626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).