3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide

C27H26N4OS — CID 23745984

IUPAC3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
SMILESCCc1cccc(C)c1NC(=O)CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C27H26N4OS/c1-3-20-16-10-11-19(2)24(20)28-23(32)17-18-33-27-29-25(21-12-6-4-7-13-21)26(30-31-27)22-14-8-5-9-15-22/h4-16H,3,17-18H2,1-2H3,(H,28,32)
InChIKeyUJBYGRWUTKEFGN-UHFFFAOYSA-N
MW454.60 g/mol
LogP6.20
Rot. Bonds8

About 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide

3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide (PubChem CID 23745984) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
PubChem CID23745984
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
SMILESCCc1cccc(C)c1NC(=O)CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C27H26N4OS/c1-3-20-16-10-11-19(2)24(20)28-23(32)17-18-33-27-29-25(21-12-6-4-7-13-21)26(30-31-27)22-14-8-5-9-15-22/h4-16H,3,17-18H2,1-2H3,(H,28,32)
InChIKeyUJBYGRWUTKEFGN-UHFFFAOYSA-N
XLogP6.20
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 23832988
N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
CID 20913659
N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 23804204
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 23832958
N'-(2-ethyl-6-methylphenyl)butanediamide
CID 82041304
N-(2,6-diethylphenyl)-3-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 39766171
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25043417
N-(2-ethyl-6-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1307365
N-(2-ethyl-6-methylphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3961676
N-(2-ethyl-6-methylphenyl)-4-oxopentanamide
CID 11839711
N-(2-ethyl-6-methylphenyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 16644401
N-(2-ethyl-6-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762283

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide?
The IUPAC name of 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide (CID 23745984) is 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide.
What is the SMILES notation for 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide?
The canonical SMILES for 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide is CCc1cccc(C)c1NC(=O)CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide?
The InChIKey is UJBYGRWUTKEFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-3-20-16-10-11-19(2)24(20)28-23(32)17-18-33-27-29-25(21-12-6-4-7-13-21)26(30-31-27)22-14-8-5-9-15-22/h4-16H,3,17-18H2,1-2H3,(H,28,32).
What are the key properties of 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide?
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide has a molecular weight of 454.60 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 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide is sourced from PubChem (CID 23745984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).