N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H25FN4OS — CID 43014335

IUPACN-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C26H25FN4OS/c1-16-12-14-20(15-13-16)31-24(21-10-5-6-11-22(21)27)29-30-26(31)33-19(4)25(32)28-23-17(2)8-7-9-18(23)3/h5-15,19H,1-4H3,(H,28,32)
InChIKeyHNCWZSRTPOXJND-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.12
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43014335) has the molecular formula C26H25FN4OS and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43014335
Molecular FormulaC26H25FN4OS
Molecular Weight460.58 g/mol
Exact Mass460.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C26H25FN4OS/c1-16-12-14-20(15-13-16)31-24(21-10-5-6-11-22(21)27)29-30-26(31)33-19(4)25(32)28-23-17(2)8-7-9-18(23)3/h5-15,19H,1-4H3,(H,28,32)
InChIKeyHNCWZSRTPOXJND-UHFFFAOYSA-N
XLogP6.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42976036
(2S)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7862647
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014707
N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014841
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 86909527
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845218
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46617658
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112780171
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24604117

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43014335) is N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(SC(C)C(=O)Nc3c(C)cccc3C)nnc2-c2ccccc2F)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HNCWZSRTPOXJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4OS/c1-16-12-14-20(15-13-16)31-24(21-10-5-6-11-22(21)27)29-30-26(31)33-19(4)25(32)28-23-17(2)8-7-9-18(23)3/h5-15,19H,1-4H3,(H,28,32).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 460.58 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43014335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).