N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24N4OS2 — CID 1022013

IUPACN-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CSCc2ccccc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C22H24N4OS2/c1-2-13-26-20(16-28-15-19-11-7-4-8-12-19)24-25-22(26)29-17-21(27)23-14-18-9-5-3-6-10-18/h2-12H,1,13-17H2,(H,23,27)
InChIKeyIVEQMRGHRWGFNQ-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.31
Rot. Bonds11

About N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1022013) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1022013
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC NameN-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CSCc2ccccc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C22H24N4OS2/c1-2-13-26-20(16-28-15-19-11-7-4-8-12-19)24-25-22(26)29-17-21(27)23-14-18-9-5-3-6-10-18/h2-12H,1,13-17H2,(H,23,27)
InChIKeyIVEQMRGHRWGFNQ-UHFFFAOYSA-N
XLogP4.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1022013) is N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IVEQMRGHRWGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-2-13-26-20(16-28-15-19-11-7-4-8-12-19)24-25-22(26)29-17-21(27)23-14-18-9-5-3-6-10-18/h2-12H,1,13-17H2,(H,23,27).
What are the key properties of N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.60 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1022013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).