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

C20H22N4O2S — CID 8939111

IUPAC(2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3C)n2C)cc1
InChIInChI=1S/C20H22N4O2S/c1-13-7-5-6-8-17(13)18-22-23-20(24(18)3)27-14(2)19(25)21-15-9-11-16(26-4)12-10-15/h5-12,14H,1-4H3,(H,21,25)/t14-/m0/s1
InChIKeyPMZVOGZHBZDQSX-AWEZNQCLSA-N
MW382.49 g/mol
LogP3.92
Rot. Bonds6

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

(2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8939111) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8939111
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3C)n2C)cc1
InChIInChI=1S/C20H22N4O2S/c1-13-7-5-6-8-17(13)18-22-23-20(24(18)3)27-14(2)19(25)21-15-9-11-16(26-4)12-10-15/h5-12,14H,1-4H3,(H,21,25)/t14-/m0/s1
InChIKeyPMZVOGZHBZDQSX-AWEZNQCLSA-N
XLogP3.92
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939114
(2S)-N-(4-ethoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939105
N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46621323
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 6550766
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556278
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017
(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556280
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112782844
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18081755

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8939111) is (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3C)n2C)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PMZVOGZHBZDQSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-7-5-6-8-17(13)18-22-23-20(24(18)3)27-14(2)19(25)21-15-9-11-16(26-4)12-10-15/h5-12,14H,1-4H3,(H,21,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 382.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8939111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).