3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide

C24H22FN5O2S — CID 2974638

IUPAC3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(C(CC(=O)NCc2cccnc2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H22FN5O2S/c1-32-20-10-6-17(7-11-20)21(13-22(31)27-15-16-3-2-12-26-14-16)33-24-28-23(29-30-24)18-4-8-19(25)9-5-18/h2-12,14,21H,13,15H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyOCOUJSKKDLODMJ-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.55
Rot. Bonds9

About 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide

3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 2974638) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID2974638
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(C(CC(=O)NCc2cccnc2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H22FN5O2S/c1-32-20-10-6-17(7-11-20)21(13-22(31)27-15-16-3-2-12-26-14-16)33-24-28-23(29-30-24)18-4-8-19(25)9-5-18/h2-12,14,21H,13,15H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyOCOUJSKKDLODMJ-UHFFFAOYSA-N
XLogP4.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide (CID 2974638) is 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(C(CC(=O)NCc2cccnc2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is OCOUJSKKDLODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-32-20-10-6-17(7-11-20)21(13-22(31)27-15-16-3-2-12-26-14-16)33-24-28-23(29-30-24)18-4-8-19(25)9-5-18/h2-12,14,21H,13,15H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide?
3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 463.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 2974638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).