2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide

C19H27N5O2S — CID 55567914

IUPAC2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C19H27N5O2S/c1-12(2)24(13(3)4)18(26)14(5)27-19-22-20-11-23(19)17-9-7-8-16(10-17)21-15(6)25/h7-14H,1-6H3,(H,21,25)
InChIKeyKPILLEWINPLUSU-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.35
Rot. Bonds7

About 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide (PubChem CID 55567914) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
PubChem CID55567914
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C19H27N5O2S/c1-12(2)24(13(3)4)18(26)14(5)27-19-22-20-11-23(19)17-9-7-8-16(10-17)21-15(6)25/h7-14H,1-6H3,(H,21,25)
InChIKeyKPILLEWINPLUSU-UHFFFAOYSA-N
XLogP3.35
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25348902
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
CID 46574168
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55569321
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51934612
(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 46574296
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 42951014
N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55568393
N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide (CID 55567914) is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide is CC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)N(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is KPILLEWINPLUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-12(2)24(13(3)4)18(26)14(5)27-19-22-20-11-23(19)17-9-7-8-16(10-17)21-15(6)25/h7-14H,1-6H3,(H,21,25).
What are the key properties of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 389.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 55567914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).