(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

C20H24N4OS2 — CID 2586468

IUPAC(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccs1
InChIInChI=1S/C20H24N4OS2/c1-6-24-18(16-8-7-9-26-16)22-23-20(24)27-15(5)19(25)21-17-13(3)10-12(2)11-14(17)4/h7-11,15H,6H2,1-5H3,(H,21,25)/t15-/m1/s1
InChIKeyORVOIFHBNKTPLM-OAHLLOKOSA-N
MW400.57 g/mol
LogP5.07
Rot. Bonds6

About (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 2586468) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID2586468
Molecular FormulaC20H24N4OS2
Molecular Weight400.57 g/mol
Exact Mass400.14
IUPAC Name(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccs1
InChIInChI=1S/C20H24N4OS2/c1-6-24-18(16-8-7-9-26-16)22-23-20(24)27-15(5)19(25)21-17-13(3)10-12(2)11-14(17)4/h7-11,15H,6H2,1-5H3,(H,21,25)/t15-/m1/s1
InChIKeyORVOIFHBNKTPLM-OAHLLOKOSA-N
XLogP5.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618194
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375456
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2633812
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841105
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 41071894
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7266226
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2479588
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2457916
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (CID 2586468) is (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is CCn1c(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccs1.
What is the InChIKey of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is ORVOIFHBNKTPLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-6-24-18(16-8-7-9-26-16)22-23-20(24)27-15(5)19(25)21-17-13(3)10-12(2)11-14(17)4/h7-11,15H,6H2,1-5H3,(H,21,25)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 400.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 2586468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).