(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

C24H30N4OS — CID 8935007

IUPAC(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)NCCc1ccccc1
InChIInChI=1S/C24H30N4OS/c1-17(22(29)25-16-15-18-9-7-6-8-10-18)30-23-27-26-21(28(23)5)19-11-13-20(14-12-19)24(2,3)4/h6-14,17H,15-16H2,1-5H3,(H,25,29)/t17-/m1/s1
InChIKeyDYVNWCDFLMVDTI-QGZVFWFLSA-N
MW422.60 g/mol
LogP4.62
Rot. Bonds7

About (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 8935007) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID8935007
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)NCCc1ccccc1
InChIInChI=1S/C24H30N4OS/c1-17(22(29)25-16-15-18-9-7-6-8-10-18)30-23-27-26-21(28(23)5)19-11-13-20(14-12-19)24(2,3)4/h6-14,17H,15-16H2,1-5H3,(H,25,29)/t17-/m1/s1
InChIKeyDYVNWCDFLMVDTI-QGZVFWFLSA-N
XLogP4.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8935070
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 84875864
(2S)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8935027
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7556136
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7169852
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40707237
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812861
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739893
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8935025

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (CID 8935007) is (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is DYVNWCDFLMVDTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-17(22(29)25-16-15-18-9-7-6-8-10-18)30-23-27-26-21(28(23)5)19-11-13-20(14-12-19)24(2,3)4/h6-14,17H,15-16H2,1-5H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 422.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 8935007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).