(2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C24H30N4OS — CID 8739850

IUPAC(2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1ccccc1
InChIInChI=1S/C24H30N4OS/c1-6-27-21(20-15-11-8-12-16-20)25-26-23(27)30-18(2)22(29)28(24(3,4)5)17-19-13-9-7-10-14-19/h7-16,18H,6,17H2,1-5H3/t18-/m1/s1
InChIKeyXUOXMPXTOYVYNJ-GOSISDBHSA-N
MW422.60 g/mol
LogP5.27
Rot. Bonds7

About (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8739850) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8739850
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name(2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1ccccc1
InChIInChI=1S/C24H30N4OS/c1-6-27-21(20-15-11-8-12-16-20)25-26-23(27)30-18(2)22(29)28(24(3,4)5)17-19-13-9-7-10-14-19/h7-16,18H,6,17H2,1-5H3/t18-/m1/s1
InChIKeyXUOXMPXTOYVYNJ-GOSISDBHSA-N
XLogP5.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959757
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 7239968
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
N-benzyl-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140599
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 78812153
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
CID 78763589
(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7625542
N-(ethylcarbamoyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3271619
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8739864
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739893

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8739850) is (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)nnc1-c1ccccc1.
What is the InChIKey of (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XUOXMPXTOYVYNJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-6-27-21(20-15-11-8-12-16-20)25-26-23(27)30-18(2)22(29)28(24(3,4)5)17-19-13-9-7-10-14-19/h7-16,18H,6,17H2,1-5H3/t18-/m1/s1.
What are the key properties of (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 422.60 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8739850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).