4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C21H21N5O3S — CID 4857174

IUPAC4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3n[nH]c(=O)n3Cc3ccccc3)c2C)no1
InChIInChI=1S/C21H21N5O3S/c1-13-9-17(15(3)26(13)19-10-14(2)29-24-19)18(27)12-30-21-23-22-20(28)25(21)11-16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,22,28)
InChIKeyRFNCTCYZXDZPRI-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.30
Rot. Bonds7

About 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 4857174) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID4857174
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3n[nH]c(=O)n3Cc3ccccc3)c2C)no1
InChIInChI=1S/C21H21N5O3S/c1-13-9-17(15(3)26(13)19-10-14(2)29-24-19)18(27)12-30-21-23-22-20(28)25(21)11-16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,22,28)
InChIKeyRFNCTCYZXDZPRI-UHFFFAOYSA-N
XLogP3.30
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 4857174) is 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is Cc1cc(-n2c(C)cc(C(=O)CSc3n[nH]c(=O)n3Cc3ccccc3)c2C)no1.
What is the InChIKey of 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is RFNCTCYZXDZPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13-9-17(15(3)26(13)19-10-14(2)29-24-19)18(27)12-30-21-23-22-20(28)25(21)11-16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,22,28).
What are the key properties of 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 423.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 4857174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).