2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide

C26H26N4OS — CID 112779809

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCC(C)c1ccccc1
InChIInChI=1S/C26H26N4OS/c1-19(21-12-6-3-7-13-21)18-27-25(31)20(2)32-26-29-28-24(22-14-8-4-9-15-22)30(26)23-16-10-5-11-17-23/h3-17,19-20H,18H2,1-2H3,(H,27,31)
InChIKeyMLNCXXREPCUKLF-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.33
Rot. Bonds8

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide (PubChem CID 112779809) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
PubChem CID112779809
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCC(C)c1ccccc1
InChIInChI=1S/C26H26N4OS/c1-19(21-12-6-3-7-13-21)18-27-25(31)20(2)32-26-29-28-24(22-14-8-4-9-15-22)30(26)23-16-10-5-11-17-23/h3-17,19-20H,18H2,1-2H3,(H,27,31)
InChIKeyMLNCXXREPCUKLF-UHFFFAOYSA-N
XLogP5.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide with MolForge

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Related Compounds

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 78763193
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112787024
(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 75853925
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55525464
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112780306
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
N-(3-ethoxypropyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55524859

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide (CID 112779809) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide is CC(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCC(C)c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide?
The InChIKey is MLNCXXREPCUKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-19(21-12-6-3-7-13-21)18-27-25(31)20(2)32-26-29-28-24(22-14-8-4-9-15-22)30(26)23-16-10-5-11-17-23/h3-17,19-20H,18H2,1-2H3,(H,27,31).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide has a molecular weight of 442.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide is sourced from PubChem (CID 112779809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).