N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H26FN5OS — CID 42976036

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC(C)(C#N)C(C)C)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H26FN5OS/c1-15(2)24(5,14-26)27-22(31)17(4)32-23-29-28-21(19-8-6-7-9-20(19)25)30(23)18-12-10-16(3)11-13-18/h6-13,15,17H,1-5H3,(H,27,31)
InChIKeyIBBPUEVARXSWOS-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.92
Rot. Bonds7

About N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42976036) has the molecular formula C24H26FN5OS and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42976036
Molecular FormulaC24H26FN5OS
Molecular Weight451.57 g/mol
Exact Mass451.18
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC(C)(C#N)C(C)C)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H26FN5OS/c1-15(2)24(5,14-26)27-22(31)17(4)32-23-29-28-21(19-8-6-7-9-20(19)25)30(23)18-12-10-16(3)11-13-18/h6-13,15,17H,1-5H3,(H,27,31)
InChIKeyIBBPUEVARXSWOS-UHFFFAOYSA-N
XLogP4.92
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2504272
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014335
(2S)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7862647
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 42976081
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895228
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168979
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 9452340
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 3627469
(2S)-2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135748351
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7987020
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 46640392

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42976036) is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(SC(C)C(=O)NC(C)(C#N)C(C)C)nnc2-c2ccccc2F)cc1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IBBPUEVARXSWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5OS/c1-15(2)24(5,14-26)27-22(31)17(4)32-23-29-28-21(19-8-6-7-9-20(19)25)30(23)18-12-10-16(3)11-13-18/h6-13,15,17H,1-5H3,(H,27,31).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 451.57 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42976036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).