N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide

C26H24N4OS — CID 16533833

IUPACN-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C26H24N4OS/c1-2-30(18-20-12-6-3-7-13-20)23(31)19-32-26-27-24(21-14-8-4-9-15-21)25(28-29-26)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3
InChIKeyFBKGFUVNACFQTE-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.35
Rot. Bonds8

About N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide

N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide (PubChem CID 16533833) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
PubChem CID16533833
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC NameN-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C26H24N4OS/c1-2-30(18-20-12-6-3-7-13-20)23(31)19-32-26-27-24(21-14-8-4-9-15-21)25(28-29-26)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3
InChIKeyFBKGFUVNACFQTE-UHFFFAOYSA-N
XLogP5.35
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 3147368
N-benzyl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-ethylacetamide
CID 7810165
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
CID 6408935
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
N-benzyl-N-ethyl-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007805
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
CID 3640790
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-ethylacetamide
CID 60732754
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215019
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 2361989

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide (CID 16533833) is N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide?
The InChIKey is FBKGFUVNACFQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-2-30(18-20-12-6-3-7-13-20)23(31)19-32-26-27-24(21-14-8-4-9-15-21)25(28-29-26)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3.
What are the key properties of N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide?
N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide has a molecular weight of 440.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 16533833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).