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

C30H24N4OS — CID 6414091

IUPACN-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N4OS/c35-26(31-27(22-13-5-1-6-14-22)23-15-7-2-8-16-23)21-36-30-32-28(24-17-9-3-10-18-24)29(33-34-30)25-19-11-4-12-20-25/h1-20,27H,21H2,(H,31,35)
InChIKeyBTONNBLRGDBZNX-UHFFFAOYSA-N
MW488.62 g/mol
LogP6.20
Rot. Bonds8

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

N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 6414091) has the molecular formula C30H24N4OS and a molecular weight of 488.62 g/mol. Its IUPAC name is N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID6414091
Molecular FormulaC30H24N4OS
Molecular Weight488.62 g/mol
Exact Mass488.17
IUPAC NameN-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N4OS/c35-26(31-27(22-13-5-1-6-14-22)23-15-7-2-8-16-23)21-36-30-32-28(24-17-9-3-10-18-24)29(33-34-30)25-19-11-4-12-20-25/h1-20,27H,21H2,(H,31,35)
InChIKeyBTONNBLRGDBZNX-UHFFFAOYSA-N
XLogP6.20
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41250816
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215019
N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810110
N-cycloheptyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6408902
N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 16597298
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 3147368
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 46606087
N-(3-chloro-4-cyanophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6418609
N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
CID 16533833
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 7393177

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 6414091) is N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is BTONNBLRGDBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4OS/c35-26(31-27(22-13-5-1-6-14-22)23-15-7-2-8-16-23)21-36-30-32-28(24-17-9-3-10-18-24)29(33-34-30)25-19-11-4-12-20-25/h1-20,27H,21H2,(H,31,35).
What are the key properties of N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6414091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).