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

C21H24N4O2S — CID 51235515

IUPACN-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(C)cc3C)n2C)cc1
InChIInChI=1S/C21H24N4O2S/c1-13-6-11-18(14(2)12-13)22-20(26)15(3)28-21-24-23-19(25(21)4)16-7-9-17(27-5)10-8-16/h6-12,15H,1-5H3,(H,22,26)
InChIKeyPEZWFNAZVOSVFG-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.23
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51235515) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID51235515
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(C)cc3C)n2C)cc1
InChIInChI=1S/C21H24N4O2S/c1-13-6-11-18(14(2)12-13)22-20(26)15(3)28-21-24-23-19(25(21)4)16-7-9-17(27-5)10-8-16/h6-12,15H,1-5H3,(H,22,26)
InChIKeyPEZWFNAZVOSVFG-UHFFFAOYSA-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

(2R)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890451
N-(2,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234940
(2R)-N-(5-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890501
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934844
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24651656
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2625656
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888051
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456065
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43906041
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51235515) is N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(C)cc3C)n2C)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PEZWFNAZVOSVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13-6-11-18(14(2)12-13)22-20(26)15(3)28-21-24-23-19(25(21)4)16-7-9-17(27-5)10-8-16/h6-12,15H,1-5H3,(H,22,26).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,4-dimethylphenyl)-2-[[5-(4-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 N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51235515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).