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

C26H26ClN5O2S — CID 3167430

IUPAC2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(-n2c(CNc3ccccc3Cl)nnc2SC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C26H26ClN5O2S/c1-17-8-10-19(11-9-17)29-25(33)18(2)35-26-31-30-24(16-28-23-7-5-4-6-22(23)27)32(26)20-12-14-21(34-3)15-13-20/h4-15,18,28H,16H2,1-3H3,(H,29,33)
InChIKeyAHMDDURRYLNLRJ-UHFFFAOYSA-N
MW508.05 g/mol
LogP5.97
Rot. Bonds9

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

2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 3167430) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID3167430
Molecular FormulaC26H26ClN5O2S
Molecular Weight508.05 g/mol
Exact Mass507.15
IUPAC Name2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(-n2c(CNc3ccccc3Cl)nnc2SC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C26H26ClN5O2S/c1-17-8-10-19(11-9-17)29-25(33)18(2)35-26-31-30-24(16-28-23-7-5-4-6-22(23)27)32(26)20-12-14-21(34-3)15-13-20/h4-15,18,28H,16H2,1-3H3,(H,29,33)
InChIKeyAHMDDURRYLNLRJ-UHFFFAOYSA-N
XLogP5.97
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1164321
(2S)-N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1170257
(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1151848
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 163835313
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanehydrazide
CID 56760771
N-(4-ethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4308186
(2S)-N-(4-acetylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1136412
(2R)-N-(4-acetylphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40601477
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138235

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 3167430) is 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is COc1ccc(-n2c(CNc3ccccc3Cl)nnc2SC(C)C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is AHMDDURRYLNLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-17-8-10-19(11-9-17)29-25(33)18(2)35-26-31-30-24(16-28-23-7-5-4-6-22(23)27)32(26)20-12-14-21(34-3)15-13-20/h4-15,18,28H,16H2,1-3H3,(H,29,33).
What are the key properties of 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 508.05 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 3167430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).