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

C21H18FN5O2S — CID 46687890

IUPAC2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1cc(NC(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)on1
InChIInChI=1S/C21H18FN5O2S/c1-13-12-18(29-26-13)23-20(28)14(2)30-21-25-24-19(15-6-4-3-5-7-15)27(21)17-10-8-16(22)9-11-17/h3-12,14H,1-2H3,(H,23,28)
InChIKeySYXOTXLBQGUSFC-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.49
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (PubChem CID 46687890) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
PubChem CID46687890
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1cc(NC(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)on1
InChIInChI=1S/C21H18FN5O2S/c1-13-12-18(29-26-13)23-20(28)14(2)30-21-25-24-19(15-6-4-3-5-7-15)27(21)17-10-8-16(22)9-11-17/h3-12,14H,1-2H3,(H,23,28)
InChIKeySYXOTXLBQGUSFC-UHFFFAOYSA-N
XLogP4.49
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46617658
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
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-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16592989
N-(3-methyl-1,2-oxazol-5-yl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24604189
N-(3-methyl-1,2-oxazol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688276
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43015247
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 86915375
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418258
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
N-(3,5-dichloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3653487
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (CID 46687890) is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is Cc1cc(NC(=O)C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)on1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The InChIKey is SYXOTXLBQGUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-13-12-18(29-26-13)23-20(28)14(2)30-21-25-24-19(15-6-4-3-5-7-15)27(21)17-10-8-16(22)9-11-17/h3-12,14H,1-2H3,(H,23,28).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide has a molecular weight of 423.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is sourced from PubChem (CID 46687890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).