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

C25H23FN4O3S — CID 55418258

IUPACN-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H23FN4O3S/c1-16(24(31)27-19-13-14-21(32-2)22(15-19)33-3)34-25-29-28-23(17-9-11-18(26)12-10-17)30(25)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,27,31)
InChIKeyKKIBNRVCODGGCZ-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.21
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55418258) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55418258
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H23FN4O3S/c1-16(24(31)27-19-13-14-21(32-2)22(15-19)33-3)34-25-29-28-23(17-9-11-18(26)12-10-17)30(25)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,27,31)
InChIKeyKKIBNRVCODGGCZ-UHFFFAOYSA-N
XLogP5.21
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3653487
N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 46622289
2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 10476947
N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418104
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25380446
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46687890
N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46617658
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16513964
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46623063

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55418258) is N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KKIBNRVCODGGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-16(24(31)27-19-13-14-21(32-2)22(15-19)33-3)34-25-29-28-23(17-9-11-18(26)12-10-17)30(25)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,27,31).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 478.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55418258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).