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

C21H24N4O2S — CID 8888051

IUPAC(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)n1C
InChIInChI=1S/C21H24N4O2S/c1-13-10-11-17(14(2)12-13)22-20(26)15(3)28-21-24-23-19(25(21)4)16-8-6-7-9-18(16)27-5/h6-12,15H,1-5H3,(H,22,26)/t15-/m0/s1
InChIKeyPEIPAHWWQVABGC-HNNXBMFYSA-N
MW396.52 g/mol
LogP4.23
Rot. Bonds6

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

(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8888051) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8888051
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)n1C
InChIInChI=1S/C21H24N4O2S/c1-13-10-11-17(14(2)12-13)22-20(26)15(3)28-21-24-23-19(25(21)4)16-8-6-7-9-18(16)27-5/h6-12,15H,1-5H3,(H,22,26)/t15-/m0/s1
InChIKeyPEIPAHWWQVABGC-HNNXBMFYSA-N
XLogP4.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55420186
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 112782360
N-(2,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234940
N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235515
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 6550766
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888277
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24651656
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897361
(2S)-N-(2,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937367
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8888224
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2625656

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8888051) is (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)n1C.
What is the InChIKey of (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PEIPAHWWQVABGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13-10-11-17(14(2)12-13)22-20(26)15(3)28-21-24-23-19(25(21)4)16-8-6-7-9-18(16)27-5/h6-12,15H,1-5H3,(H,22,26)/t15-/m0/s1.
What are the key properties of (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8888051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).