2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide

C22H24N4O2S — CID 71793427

IUPAC2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
SMILESO=C(CSCc1ccccc1)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N4O2S/c27-20(16-29-15-17-7-3-1-4-8-17)23-13-14-25-22(28)26(19-9-5-2-6-10-19)21(24-25)18-11-12-18/h1-10,18H,11-16H2,(H,23,27)
InChIKeyIDWNEMRBWNGNGU-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.96
Rot. Bonds9

About 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide

2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide (PubChem CID 71793427) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
PubChem CID71793427
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
SMILESO=C(CSCc1ccccc1)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N4O2S/c27-20(16-29-15-17-7-3-1-4-8-17)23-13-14-25-22(28)26(19-9-5-2-6-10-19)21(24-25)18-11-12-18/h1-10,18H,11-16H2,(H,23,27)
InChIKeyIDWNEMRBWNGNGU-UHFFFAOYSA-N
XLogP2.96
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(tetrazol-2-yl)acetamide
CID 90542060
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90542092
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 90542048
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-indol-1-ylacetamide
CID 90541860
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90541979
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 90542053
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 90542051
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea
CID 90542072
2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541943
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
CID 71793459
2,4-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541942
1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 71793456

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide (CID 71793427) is 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide is O=C(CSCc1ccccc1)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide?
The InChIKey is IDWNEMRBWNGNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-20(16-29-15-17-7-3-1-4-8-17)23-13-14-25-22(28)26(19-9-5-2-6-10-19)21(24-25)18-11-12-18/h1-10,18H,11-16H2,(H,23,27).
What are the key properties of 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide?
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 71793427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).