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

C25H23FN4OS — CID 46617658

IUPACN-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN4OS/c1-16-9-10-17(2)22(15-16)27-24(31)18(3)32-25-29-28-23(19-7-5-4-6-8-19)30(25)21-13-11-20(26)12-14-21/h4-15,18H,1-3H3,(H,27,31)
InChIKeyAEPDNWZVIJEECE-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.81
Rot. Bonds6

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

N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46617658) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46617658
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC NameN-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN4OS/c1-16-9-10-17(2)22(15-16)27-24(31)18(3)32-25-29-28-23(19-7-5-4-6-8-19)30(25)21-13-11-20(26)12-14-21/h4-15,18H,1-3H3,(H,27,31)
InChIKeyAEPDNWZVIJEECE-UHFFFAOYSA-N
XLogP5.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3135219
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46687890
(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2565547
N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418104
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42968731
N-(2,5-dimethylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418886
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418258
(2R)-N-(2-methyl-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1132459
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
N-(2,5-difluorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624535
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 112781755

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46617658) is N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(C)c(NC(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AEPDNWZVIJEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-16-9-10-17(2)22(15-16)27-24(31)18(3)32-25-29-28-23(19-7-5-4-6-8-19)30(25)21-13-11-20(26)12-14-21/h4-15,18H,1-3H3,(H,27,31).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 446.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46617658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).