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

C24H22N4OS — CID 78551929

IUPACN-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H22N4OS/c1-18(23(29)25-17-19-11-5-2-6-12-19)30-24-27-26-22(20-13-7-3-8-14-20)28(24)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,25,29)
InChIKeyJBYXEFRLSDGVSM-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.73
Rot. Bonds7

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

N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 78551929) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID78551929
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC NameN-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H22N4OS/c1-18(23(29)25-17-19-11-5-2-6-12-19)30-24-27-26-22(20-13-7-3-8-14-20)28(24)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,25,29)
InChIKeyJBYXEFRLSDGVSM-UHFFFAOYSA-N
XLogP4.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112779809
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346
(2S)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7989517
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7169852
(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 4821353
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51234880
N-benzyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43017997
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 78551929) is N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JBYXEFRLSDGVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-18(23(29)25-17-19-11-5-2-6-12-19)30-24-27-26-22(20-13-7-3-8-14-20)28(24)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,25,29).
What are the key properties of N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 414.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 78551929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).