(2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide

C25H22N4OS — CID 41250875

IUPAC(2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C25H22N4OS/c1-29(2)24(30)23(20-16-10-5-11-17-20)31-25-26-21(18-12-6-3-7-13-18)22(27-28-25)19-14-8-4-9-15-19/h3-17,23H,1-2H3/t23-/m0/s1
InChIKeyHRKQUEHXNMKWEZ-QHCPKHFHSA-N
MW426.55 g/mol
LogP5.13
Rot. Bonds6

About (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide

(2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 41250875) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
PubChem CID41250875
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name(2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C25H22N4OS/c1-29(2)24(30)23(20-16-10-5-11-17-20)31-25-26-21(18-12-6-3-7-13-18)22(27-28-25)19-14-8-4-9-15-19/h3-17,23H,1-2H3/t23-/m0/s1
InChIKeyHRKQUEHXNMKWEZ-QHCPKHFHSA-N
XLogP5.13
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.13
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-diphenylbutanamide
CID 23859713
(2S)-2-[[5-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27765782
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7698044
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 51318159
N,N-dimethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 17475506
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 3147368
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40659791
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
(2S)-N,N-dimethyl-2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 40647327
(2R)-N,N-dimethyl-2-phenyl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 51952099
N,N-dimethyl-2-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 42895535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide (CID 41250875) is (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide is CN(C)C(=O)[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is HRKQUEHXNMKWEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-29(2)24(30)23(20-16-10-5-11-17-20)31-25-26-21(18-12-6-3-7-13-18)22(27-28-25)19-14-8-4-9-15-19/h3-17,23H,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide?
(2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 426.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 41250875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).