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

C20H22N4OS — CID 1151556

IUPAC(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nnc(C)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N4OS/c1-14-9-11-18(12-10-14)21-19(25)15(2)26-20-23-22-16(3)24(20)13-17-7-5-4-6-8-17/h4-12,15H,13H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyPSEWBWZTUUGQLI-HNNXBMFYSA-N
MW366.49 g/mol
LogP4.06
Rot. Bonds6

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

(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 1151556) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID1151556
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nnc(C)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N4OS/c1-14-9-11-18(12-10-14)21-19(25)15(2)26-20-23-22-16(3)24(20)13-17-7-5-4-6-8-17/h4-12,15H,13H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyPSEWBWZTUUGQLI-HNNXBMFYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 25319565
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16515930
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 41059482
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3168284
(2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 135627165
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 18270586
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 42974821
N-[4-[(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40942880
(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 7420798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (CID 1151556) is (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C)n2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is PSEWBWZTUUGQLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14-9-11-18(12-10-14)21-19(25)15(2)26-20-23-22-16(3)24(20)13-17-7-5-4-6-8-17/h4-12,15H,13H2,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 366.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 1151556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).