N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H22N4OS2 — CID 21012893

IUPACN-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CSc2ccccc2)n1-c1ccccc1)NCc1ccccc1
InChIInChI=1S/C24H22N4OS2/c29-23(25-16-19-10-4-1-5-11-19)18-31-24-27-26-22(17-30-21-14-8-3-9-15-21)28(24)20-12-6-2-7-13-20/h1-15H,16-18H2,(H,25,29)
InChIKeyXLNVRLKTBHRXPI-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.97
Rot. Bonds9

About N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21012893) has the molecular formula C24H22N4OS2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21012893
Molecular FormulaC24H22N4OS2
Molecular Weight446.60 g/mol
Exact Mass446.12
IUPAC NameN-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CSc2ccccc2)n1-c1ccccc1)NCc1ccccc1
InChIInChI=1S/C24H22N4OS2/c29-23(25-16-19-10-4-1-5-11-19)18-31-24-27-26-22(17-30-21-14-8-3-9-15-21)28(24)20-12-6-2-7-13-20/h1-15H,16-18H2,(H,25,29)
InChIKeyXLNVRLKTBHRXPI-UHFFFAOYSA-N
XLogP4.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4853259
N-benzyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155971
N-benzyl-2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143065
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide
CID 5160038
N-(2,5-dichlorophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012896
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137184
N-benzyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2213567
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21012893) is N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(CSc2ccccc2)n1-c1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XLNVRLKTBHRXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS2/c29-23(25-16-19-10-4-1-5-11-19)18-31-24-27-26-22(17-30-21-14-8-3-9-15-21)28(24)20-12-6-2-7-13-20/h1-15H,16-18H2,(H,25,29).
What are the key properties of N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21012893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).